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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/HMGB1-72755432/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HMGB1-72755432/inputs/seq.fa: 1 curr_seq: _GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACUCAUAUUCAUUGUUCUCUUUAGUCACAUAAUUCAGUCAUGUACGUGACAUU 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((((.................)))))..._ nucl1: 29, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 129.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 129.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793626 (E_RNA) where: Base-Base interactions energy: 4.602 where: short stacking energy: 4.602 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 338.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -354.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382259 (E_RNA) where: Base-Base interactions energy: -186.533 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.304 local terms energy: -169.545472 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 2.326 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -311.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511294 (E_RNA) where: Base-Base interactions energy: -161.317 where: short stacking energy: -98.983 Base-Backbone interact. energy: 0.537 local terms energy: -156.731474 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -300.869451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.869451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.876100 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.620 local terms energy: -128.069822 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -10.306 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -325.744030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.744030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838399 (E_RNA) where: Base-Base interactions energy: -189.253 where: short stacking energy: -112.120 Base-Backbone interact. energy: -0.141 local terms energy: -136.443624 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -256.273366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.694684 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.929 local terms energy: -119.270651 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -304.556507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.556507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.733750 (E_RNA) where: Base-Base interactions energy: -160.413 where: short stacking energy: -82.994 Base-Backbone interact. energy: -1.332 local terms energy: -142.988802 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -16.853 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -267.199393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.199393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.218472 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.768 local terms energy: -127.047678 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -227.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182634 (E_RNA) where: Base-Base interactions energy: -120.836 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.826 local terms energy: -107.520779 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -205.240697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.240697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.994680 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -57.140 Base-Backbone interact. energy: -0.192 local terms energy: -106.500945 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -4.045 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -176.152973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.678327 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -44.706 Base-Backbone interact. energy: -1.772 local terms energy: -109.023054 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 4.525 (S_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: -359.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.066188 (E_RNA) where: Base-Base interactions energy: -181.856 where: short stacking energy: -115.594 Base-Backbone interact. energy: 0.502 local terms energy: -180.712250 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -393.645888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645888 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.051 local terms energy: -161.723379 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -309.836996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.691422 (E_RNA) where: Base-Base interactions energy: -161.220 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.694 local terms energy: -153.778304 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -361.619216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.699464 (E_RNA) where: Base-Base interactions energy: -194.891 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.052 local terms energy: -166.756924 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -319.131232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.131232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.563453 (E_RNA) where: Base-Base interactions energy: -175.133 where: short stacking energy: -88.443 Base-Backbone interact. energy: 0.189 local terms energy: -144.618511 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -14.211 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -297.678453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.678453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890189 (E_RNA) where: Base-Base interactions energy: -174.001 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.539 local terms energy: -123.350562 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -11.510 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -275.185136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.185136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.212453 (E_RNA) where: Base-Base interactions energy: -149.244 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.433 local terms energy: -125.535202 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -287.605348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639915 (E_RNA) where: Base-Base interactions energy: -172.055 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.367 local terms energy: -115.218240 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -213.771914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017927 (E_RNA) where: Base-Base interactions energy: -103.320 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.281 local terms energy: -110.416209 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 5.460 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -220.904424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.904424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908108 (E_RNA) where: Base-Base interactions energy: -122.093 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.371 local terms energy: -98.443909 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -431.934302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.934302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.997930 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.390 local terms energy: -166.463079 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -342.687939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.687939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.583019 (E_RNA) where: Base-Base interactions energy: -209.970 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.674 local terms energy: -133.939256 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -366.606031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.606031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452132 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -118.295 Base-Backbone interact. energy: 0.472 local terms energy: -145.103904 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 4.846 (S_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: 4 Temperature: 1.050000 Total energy: -397.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.931464 (E_RNA) where: Base-Base interactions energy: -244.592 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.554 local terms energy: -152.786049 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -353.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.388542 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -90.969 Base-Backbone interact. energy: -1.763 local terms energy: -140.695964 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -20.341 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -320.157931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.157931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458683 (E_RNA) where: Base-Base interactions energy: -177.350 where: short stacking energy: -101.635 Base-Backbone interact. energy: -0.588 local terms energy: -144.521088 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -19.073 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -294.948143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.948143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212273 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -76.498 Base-Backbone interact. energy: -3.039 local terms energy: -131.037974 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -12.668 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -296.919803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.919803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.223061 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -86.735 Base-Backbone interact. energy: 0.085 local terms energy: -125.718917 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -19.264 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -268.557359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.557359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.669114 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.404 local terms energy: -103.755681 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -229.669080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742451 (E_RNA) where: Base-Base interactions energy: -116.325 where: short stacking energy: -41.671 Base-Backbone interact. energy: 0.555 local terms energy: -113.972167 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -418.712555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.712555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712555 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.512 local terms energy: -172.922093 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -408.742377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.742377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.747925 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -111.839 Base-Backbone interact. energy: 1.088 local terms energy: -164.176670 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -320.447507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.447507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.894515 (E_RNA) where: Base-Base interactions energy: -178.485 where: short stacking energy: -79.715 Base-Backbone interact. energy: 0.302 local terms energy: -145.711474 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 3.447 (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: 5 Temperature: 1.050000 Total energy: -387.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582417 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.585 local terms energy: -151.706638 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -400.193060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263443 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.185 local terms energy: -150.205996 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -310.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.003938 (E_RNA) where: Base-Base interactions energy: -183.166 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.967 local terms energy: -126.871380 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -304.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.936460 (E_RNA) where: Base-Base interactions energy: -167.828 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.410 local terms energy: -136.697572 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -282.531479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545804 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -83.017 Base-Backbone interact. energy: 0.653 local terms energy: -116.508141 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -265.893265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.893265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.950331 (E_RNA) where: Base-Base interactions energy: -139.935 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.477 local terms energy: -125.539121 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -243.308965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.308965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.614363 (E_RNA) where: Base-Base interactions energy: -129.827 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.345 local terms energy: -113.442379 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -437.707034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.707034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.920774 (E_RNA) where: Base-Base interactions energy: -277.447 where: short stacking energy: -128.291 Base-Backbone interact. energy: 1.161 local terms energy: -163.634090 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -420.995705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.995705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.122853 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.557 local terms energy: -164.234394 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -42.933 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -441.489602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.728681 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -132.112 Base-Backbone interact. energy: -1.774 local terms energy: -175.706638 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -41.924 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -331.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424207 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -106.822 Base-Backbone interact. energy: 0.346 local terms energy: -152.455984 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -24.768 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -385.352513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.352513 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -91.120 Base-Backbone interact. energy: -1.830 local terms energy: -167.599000 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -324.467731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.467731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.540955 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.359 local terms energy: -135.922120 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -345.950606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.950606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.023106 (E_RNA) where: Base-Base interactions energy: -189.938 where: short stacking energy: -95.253 Base-Backbone interact. energy: -1.867 local terms energy: -154.217514 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -299.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.607285 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -86.957 Base-Backbone interact. energy: 1.113 local terms energy: -128.155742 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -18.317 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -252.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.744047 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.018 local terms energy: -104.643247 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -13.075 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -271.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.919008 (E_RNA) where: Base-Base interactions energy: -156.198 where: short stacking energy: -70.580 Base-Backbone interact. energy: -0.126 local terms energy: -115.594924 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -7.351 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -446.257037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.449006 (E_RNA) where: Base-Base interactions energy: -288.553 where: short stacking energy: -125.310 Base-Backbone interact. energy: -1.439 local terms energy: -161.456467 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 5.192 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -426.694130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.694130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.705366 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.274 local terms energy: -159.309391 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -40.318 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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -436.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.398677 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -129.374 Base-Backbone interact. energy: 0.097 local terms energy: -160.315260 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -30.777 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -425.486861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.486861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.683611 (E_RNA) where: Base-Base interactions energy: -280.591 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.885 local terms energy: -144.207591 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -281.899541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.899541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.531449 (E_RNA) where: Base-Base interactions energy: -155.574 where: short stacking energy: -101.495 Base-Backbone interact. energy: 2.694 local terms energy: -132.651730 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 3.632 (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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -367.536376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.559041 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -103.918 Base-Backbone interact. energy: 0.008 local terms energy: -159.980860 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.993987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.993987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349997 (E_RNA) where: Base-Base interactions energy: -218.634 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.523 local terms energy: -128.192855 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -268.437871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.437871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.489700 (E_RNA) where: Base-Base interactions energy: -136.394 where: short stacking energy: -80.381 Base-Backbone interact. energy: 0.736 local terms energy: -132.832029 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -11.480 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -250.285604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.285604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407642 (E_RNA) where: Base-Base interactions energy: -130.792 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.348 local terms energy: -119.267717 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -260.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.122116 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.961 local terms energy: -101.573165 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -444.329563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.329563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.387787 (E_RNA) where: Base-Base interactions energy: -283.581 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.034 local terms energy: -162.840820 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -439.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.232426 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.449 local terms energy: -176.984946 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -40.789 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.134057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169537 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -137.194 Base-Backbone interact. energy: -1.050 local terms energy: -170.770364 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.115 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -433.612897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.612897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.860827 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.117 local terms energy: -181.338249 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -39.860 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -397.139535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.139535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.182934 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.205 local terms energy: -152.768022 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -319.333722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.787613 (E_RNA) where: Base-Base interactions energy: -191.518 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.674 local terms energy: -129.595226 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -320.166130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288855 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -94.004 Base-Backbone interact. energy: -0.537 local terms energy: -116.263536 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -280.142524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.142524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.387313 (E_RNA) where: Base-Base interactions energy: -151.765 where: short stacking energy: -82.775 Base-Backbone interact. energy: -2.358 local terms energy: -126.264075 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -260.875031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963893 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.198 local terms energy: -120.526475 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -260.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.582169 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -71.491 Base-Backbone interact. energy: 0.184 local terms energy: -119.107587 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -439.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230520 (E_RNA) where: Base-Base interactions energy: -262.176 where: short stacking energy: -119.425 Base-Backbone interact. energy: 2.107 local terms energy: -184.161544 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -431.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.985021 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.084 local terms energy: -178.962900 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -495.072303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.072303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116291 (E_RNA) where: Base-Base interactions energy: -323.125 where: short stacking energy: -149.218 Base-Backbone interact. energy: 0.759 local terms energy: -172.749801 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -388.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809078 (E_RNA) where: Base-Base interactions energy: -248.279 where: short stacking energy: -115.932 Base-Backbone interact. energy: -1.212 local terms energy: -139.318497 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -389.997619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046054 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.273 local terms energy: -156.890417 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -314.639480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.639480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.946915 (E_RNA) where: Base-Base interactions energy: -170.384 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.924 local terms energy: -144.639236 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 1.307 (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: 9 Temperature: 1.200000 Total energy: -327.505890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.505890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.720945 (E_RNA) where: Base-Base interactions energy: -189.285 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.710 local terms energy: -137.725837 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -16.330 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: 9 Temperature: 1.250000 Total energy: -265.775922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.835544 (E_RNA) where: Base-Base interactions energy: -136.155 where: short stacking energy: -64.799 Base-Backbone interact. energy: -1.038 local terms energy: -128.642766 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -246.215808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.215808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312865 (E_RNA) where: Base-Base interactions energy: -129.569 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.711 local terms energy: -116.033395 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -8.738 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -257.528943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.528943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.722304 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.768 local terms energy: -114.068483 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -472.438172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514741 (E_RNA) where: Base-Base interactions energy: -287.272 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.250 local terms energy: -184.993235 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -46.666 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -438.146858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.350685 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -122.122 Base-Backbone interact. energy: -1.973 local terms energy: -165.606568 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -34.048 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -472.176243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.176243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.251876 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -142.539 Base-Backbone interact. energy: 0.228 local terms energy: -176.288027 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -411.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905553 (E_RNA) where: Base-Base interactions energy: -240.999 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.942 local terms energy: -169.964304 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -388.129429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.129429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.181864 (E_RNA) where: Base-Base interactions energy: -239.114 where: short stacking energy: -127.528 Base-Backbone interact. energy: -1.525 local terms energy: -147.542542 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -26.871 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -315.848920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.848920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600328 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.934 local terms energy: -136.149880 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -322.687820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.112844 (E_RNA) where: Base-Base interactions energy: -178.574 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.272 local terms energy: -144.267133 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -20.922 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: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -296.495306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.495306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540322 (E_RNA) where: Base-Base interactions energy: -186.498 where: short stacking energy: -86.199 Base-Backbone interact. energy: -1.213 local terms energy: -108.829856 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -8.289 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -273.545233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.545233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587980 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -75.497 Base-Backbone interact. energy: -2.105 local terms energy: -115.152910 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -245.035747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.035747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.052415 (E_RNA) where: Base-Base interactions energy: -130.646 where: short stacking energy: -59.215 Base-Backbone interact. energy: -1.190 local terms energy: -113.216782 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -462.248015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.248015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.262460 (E_RNA) where: Base-Base interactions energy: -286.089 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.492 local terms energy: -175.680748 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -497.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960461 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.169 local terms energy: -174.892534 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -444.385283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.367035 (E_RNA) where: Base-Base interactions energy: -274.320 where: short stacking energy: -129.029 Base-Backbone interact. energy: -1.058 local terms energy: -170.989580 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 1.982 (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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -404.591196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.746749 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.239 local terms energy: -148.106767 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.412 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -399.048467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.237773 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.409 local terms energy: -158.320438 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -32.566 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -361.965267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993389 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.398 local terms energy: -146.113416 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -21.544 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -286.258283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.258283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800413 (E_RNA) where: Base-Base interactions energy: -162.127 where: short stacking energy: -78.129 Base-Backbone interact. energy: 2.829 local terms energy: -128.502446 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -299.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.819433 (E_RNA) where: Base-Base interactions energy: -166.816 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.043 local terms energy: -132.960553 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -15.806 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -261.582925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.582925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.689550 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -79.196 Base-Backbone interact. energy: 0.549 local terms energy: -103.394053 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -225.879841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005864 (E_RNA) where: Base-Base interactions energy: -108.879 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.266 local terms energy: -116.860529 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -511.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336387 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.034 local terms energy: -180.288284 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -471.999839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.999839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.040221 (E_RNA) where: Base-Base interactions energy: -279.494 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.492 local terms energy: -192.053668 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -442.112994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.112994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.336188 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.685 local terms energy: -169.159072 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -33.814 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -415.166300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.166300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.282476 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.403 local terms energy: -165.637568 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.530 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -435.155563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.155563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.200667 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.337 local terms energy: -170.339391 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -38.156 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -325.511449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.530700 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.544 local terms energy: -129.234825 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -361.422056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.521569 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -110.995 Base-Backbone interact. energy: 0.828 local terms energy: -139.369894 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -242.410158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.410158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.183335 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.309 local terms energy: -117.711651 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -6.599 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -258.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.551180 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -70.837 Base-Backbone interact. energy: 0.757 local terms energy: -130.296133 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -15.013 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -246.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.916341 (E_RNA) where: Base-Base interactions energy: -131.915 where: short stacking energy: -60.035 Base-Backbone interact. energy: 0.608 local terms energy: -115.609550 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -532.868946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945370 (E_RNA) where: Base-Base interactions energy: -339.870 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.203 local terms energy: -192.872042 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -53.946 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -429.910416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.910416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684431 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.276 local terms energy: -172.210249 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -438.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.751106 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.368 local terms energy: -176.889942 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -44.935 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -436.592802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.592802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.929803 (E_RNA) where: Base-Base interactions energy: -274.339 where: short stacking energy: -125.667 Base-Backbone interact. energy: -1.010 local terms energy: -161.580270 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -401.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.210803 (E_RNA) where: Base-Base interactions energy: -246.080 where: short stacking energy: -103.001 Base-Backbone interact. energy: 1.151 local terms energy: -156.282285 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -31.397 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -343.125369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.125369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.313520 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -100.325 Base-Backbone interact. energy: 0.282 local terms energy: -148.151156 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -21.403 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -336.348726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445725 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.047 local terms energy: -136.228394 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -289.964585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.964585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154198 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -84.133 Base-Backbone interact. energy: 0.467 local terms energy: -132.849037 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -242.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.309056 (E_RNA) where: Base-Base interactions energy: -129.639 where: short stacking energy: -63.717 Base-Backbone interact. energy: -1.861 local terms energy: -110.809285 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -234.262760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.644253 (E_RNA) where: Base-Base interactions energy: -113.563 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.129 local terms energy: -120.952416 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -4.050 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -544.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.468884 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.130 local terms energy: -192.420032 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -54.032 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -465.806145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.806145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.920292 (E_RNA) where: Base-Base interactions energy: -296.346 where: short stacking energy: -146.493 Base-Backbone interact. energy: 0.138 local terms energy: -169.712713 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -34.805 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -428.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.428768 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.160 local terms energy: -161.583590 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -440.674548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.199331 (E_RNA) where: Base-Base interactions energy: -274.832 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.449 local terms energy: -165.917579 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -35.732 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -401.416592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.416592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.484486 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.523 local terms energy: -147.681823 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -340.244457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.540780 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.537 local terms energy: -146.033027 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -348.266866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.326500 (E_RNA) where: Base-Base interactions energy: -210.569 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.076 local terms energy: -137.681411 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -263.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.371458 (E_RNA) where: Base-Base interactions energy: -144.205 where: short stacking energy: -74.231 Base-Backbone interact. energy: -1.201 local terms energy: -117.966071 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -7.300 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -254.240671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.240671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.360009 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.842 local terms energy: -108.636275 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -248.800474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.800474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.801221 (E_RNA) where: Base-Base interactions energy: -129.810 where: short stacking energy: -59.717 Base-Backbone interact. energy: 1.480 local terms energy: -120.471189 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -529.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076806 (E_RNA) where: Base-Base interactions energy: -349.186 where: short stacking energy: -162.578 Base-Backbone interact. energy: -1.975 local terms energy: -177.916164 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -427.537619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.537619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.635657 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -132.062 Base-Backbone interact. energy: -1.038 local terms energy: -164.951565 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -28.197 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: 15 Temperature: 1.000000 Total energy: -438.408249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.408249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.529815 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -128.478 Base-Backbone interact. energy: -1.488 local terms energy: -157.024598 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -450.583966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.583966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.626738 (E_RNA) where: Base-Base interactions energy: -278.048 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.224 local terms energy: -172.355293 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -407.069614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.069614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109744 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.652 local terms energy: -157.529934 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -34.987 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -359.668996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.668996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.693523 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.338 local terms energy: -127.432604 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -315.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.883335 (E_RNA) where: Base-Base interactions energy: -178.219 where: short stacking energy: -88.023 Base-Backbone interact. energy: 0.212 local terms energy: -137.876227 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -31.619 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: 15 Temperature: 1.250000 Total energy: -260.567090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.567090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.688156 (E_RNA) where: Base-Base interactions energy: -138.947 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.409 local terms energy: -121.331562 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -8.847 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -279.763491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.763491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.770862 (E_RNA) where: Base-Base interactions energy: -154.877 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.503 local terms energy: -124.390864 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -15.701 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -247.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.895675 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -68.191 Base-Backbone interact. energy: -1.001 local terms energy: -107.759894 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -545.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115852 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.261 local terms energy: -193.152576 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -442.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142251 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -129.653 Base-Backbone interact. energy: 1.167 local terms energy: -172.559266 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -453.736426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971324 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.854 local terms energy: -174.664837 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -464.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050620 (E_RNA) where: Base-Base interactions energy: -300.506 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.827 local terms energy: -162.718159 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -417.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.043341 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.023 local terms energy: -171.870414 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -37.365 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: 16 Temperature: 1.150000 Total energy: -386.382663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.382663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501398 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.144 local terms energy: -137.853665 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -23.080 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -279.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376856 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.875 local terms energy: -118.003546 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -325.239866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288986 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.886 local terms energy: -115.715145 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -253.544835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.544835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.571609 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.404 local terms energy: -99.185187 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: -8.115 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: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -250.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.974133 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.155 local terms energy: -110.360930 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -529.990139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152713 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.749 local terms energy: -192.673185 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -56.697 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -488.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554538 (E_RNA) where: Base-Base interactions energy: -311.689 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.965 local terms energy: -175.900708 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -451.200861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.363122 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.057 local terms energy: -178.492881 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -442.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.693936 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -123.619 Base-Backbone interact. energy: 1.870 local terms energy: -163.069454 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -422.770662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.822739 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -127.377 Base-Backbone interact. energy: 0.604 local terms energy: -170.576611 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -31.184 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -384.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.516573 (E_RNA) where: Base-Base interactions energy: -243.382 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.745 local terms energy: -141.389960 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -31.624 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -281.550616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.550616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.550616 (E_RNA) where: Base-Base interactions energy: -163.228 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.107 local terms energy: -118.216072 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -307.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.096151 (E_RNA) where: Base-Base interactions energy: -189.817 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.264 local terms energy: -118.014754 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -17.668 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: 17 Temperature: 1.300000 Total energy: -273.451685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.451685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.663507 (E_RNA) where: Base-Base interactions energy: -152.152 where: short stacking energy: -78.453 Base-Backbone interact. energy: 1.834 local terms energy: -123.344917 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -267.713904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.814321 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -76.813 Base-Backbone interact. energy: 1.689 local terms energy: -103.231459 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 1.366 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -542.590695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729110 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.478 local terms energy: -202.723490 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -58.449 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -492.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.632440 (E_RNA) where: Base-Base interactions energy: -322.336 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.173 local terms energy: -170.123270 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -32.744 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -443.660656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.660656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.724000 (E_RNA) where: Base-Base interactions energy: -273.484 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.333 local terms energy: -169.906571 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -430.717248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.717248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.748373 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -126.431 Base-Backbone interact. energy: 0.920 local terms energy: -152.854792 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -33.254 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -447.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872653 (E_RNA) where: Base-Base interactions energy: -280.449 where: short stacking energy: -128.619 Base-Backbone interact. energy: -1.329 local terms energy: -166.094467 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -388.513321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.513321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619348 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -111.442 Base-Backbone interact. energy: 0.493 local terms energy: -145.062733 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -282.845960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.845960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.882736 (E_RNA) where: Base-Base interactions energy: -162.193 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.341 local terms energy: -120.349209 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -263.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.412564 (E_RNA) where: Base-Base interactions energy: -142.307 where: short stacking energy: -71.415 Base-Backbone interact. energy: -0.051 local terms energy: -121.054719 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -275.881127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.881127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.881127 (E_RNA) where: Base-Base interactions energy: -151.451 where: short stacking energy: -80.413 Base-Backbone interact. energy: -1.530 local terms energy: -122.900286 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -269.659228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.659228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726720 (E_RNA) where: Base-Base interactions energy: -161.890 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.596 local terms energy: -107.240589 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -528.004198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116054 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.010 local terms energy: -197.510846 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -51.750 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -499.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.762440 (E_RNA) where: Base-Base interactions energy: -327.957 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.827 local terms energy: -170.979268 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -456.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039201 (E_RNA) where: Base-Base interactions energy: -279.605 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.844 local terms energy: -176.589280 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -459.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.760899 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -128.280 Base-Backbone interact. energy: 1.530 local terms energy: -169.986222 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -41.102 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -415.466949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.466949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.660168 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.336 local terms energy: -168.344830 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -33.388 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: 19 Temperature: 1.150000 Total energy: -371.458718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.458718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.458718 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -115.394 Base-Backbone interact. energy: 1.256 local terms energy: -149.765068 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -295.626639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.626639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689434 (E_RNA) where: Base-Base interactions energy: -162.514 where: short stacking energy: -72.739 Base-Backbone interact. energy: -1.545 local terms energy: -131.631045 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -282.784723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.957456 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -82.829 Base-Backbone interact. energy: -1.188 local terms energy: -133.095303 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -25.023 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -278.022189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.022189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.130022 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -83.303 Base-Backbone interact. energy: 1.817 local terms energy: -114.590478 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -252.206508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.206508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.539905 (E_RNA) where: Base-Base interactions energy: -134.822 where: short stacking energy: -72.931 Base-Backbone interact. energy: 0.784 local terms energy: -118.501554 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -537.766642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770724 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -149.428 Base-Backbone interact. energy: -1.673 local terms energy: -186.698697 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -495.919638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991238 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -154.413 Base-Backbone interact. energy: -1.282 local terms energy: -183.668448 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -42.984 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -489.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.759467 (E_RNA) where: Base-Base interactions energy: -314.863 where: short stacking energy: -149.840 Base-Backbone interact. energy: 1.683 local terms energy: -176.579343 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -44.913 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: 20 Temperature: 1.050000 Total energy: -412.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484630 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -121.651 Base-Backbone interact. energy: -0.040 local terms energy: -165.446071 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -37.855 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -461.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573003 (E_RNA) where: Base-Base interactions energy: -307.589 where: short stacking energy: -130.566 Base-Backbone interact. energy: -1.317 local terms energy: -152.667486 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -380.037994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157947 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -112.055 Base-Backbone interact. energy: 0.500 local terms energy: -145.484008 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.470 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -272.531531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.531531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.707254 (E_RNA) where: Base-Base interactions energy: -152.602 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.920 local terms energy: -119.185849 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -3.141 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -277.561529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.179622 (E_RNA) where: Base-Base interactions energy: -157.793 where: short stacking energy: -73.252 Base-Backbone interact. energy: 2.676 local terms energy: -123.061892 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -3.825 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -268.266837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.413155 (E_RNA) where: Base-Base interactions energy: -154.861 where: short stacking energy: -69.797 Base-Backbone interact. energy: -1.042 local terms energy: -112.510168 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -11.096 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -246.922720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.259930 (E_RNA) where: Base-Base interactions energy: -131.405 where: short stacking energy: -73.669 Base-Backbone interact. energy: 0.486 local terms energy: -116.341244 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -9.303 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -524.287287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406553 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -161.511 Base-Backbone interact. energy: -1.107 local terms energy: -188.560847 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.028 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -495.883217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949882 (E_RNA) where: Base-Base interactions energy: -305.608 where: short stacking energy: -147.826 Base-Backbone interact. energy: -2.675 local terms energy: -187.666774 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -476.386795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533834 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -149.313 Base-Backbone interact. energy: -1.075 local terms energy: -159.442418 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -34.105 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -501.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.636428 (E_RNA) where: Base-Base interactions energy: -324.471 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.404 local terms energy: -176.761844 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -393.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.207364 (E_RNA) where: Base-Base interactions energy: -229.164 where: short stacking energy: -115.658 Base-Backbone interact. energy: 0.052 local terms energy: -165.094506 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -386.492359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.492359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508195 (E_RNA) where: Base-Base interactions energy: -236.828 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.478 local terms energy: -149.202205 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -300.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.863612 (E_RNA) where: Base-Base interactions energy: -163.891 where: short stacking energy: -88.959 Base-Backbone interact. energy: -1.631 local terms energy: -135.341881 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -15.857 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -278.200174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.200174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.494444 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.345 local terms energy: -122.358356 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -11.686 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -277.858140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.985448 (E_RNA) where: Base-Base interactions energy: -164.745 where: short stacking energy: -85.495 Base-Backbone interact. energy: 2.923 local terms energy: -116.164015 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -258.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.109388 (E_RNA) where: Base-Base interactions energy: -143.494 where: short stacking energy: -73.873 Base-Backbone interact. energy: -0.503 local terms energy: -115.112695 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -538.464181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509590 (E_RNA) where: Base-Base interactions energy: -344.094 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.079 local terms energy: -194.337111 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -517.439206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.439206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469016 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.051 local terms energy: -193.955345 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -549.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085086 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.683 local terms energy: -182.883596 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -428.867882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.867882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.884522 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.160 local terms energy: -160.617260 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -413.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.342469 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -121.701 Base-Backbone interact. energy: 0.555 local terms energy: -163.174284 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -32.890 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -372.789942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.789942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235656 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.140 local terms energy: -161.784078 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -28.574 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: 22 Temperature: 1.200000 Total energy: -311.901647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.901647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.915439 (E_RNA) where: Base-Base interactions energy: -176.250 where: short stacking energy: -92.094 Base-Backbone interact. energy: 0.368 local terms energy: -136.033867 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -259.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632821 (E_RNA) where: Base-Base interactions energy: -137.128 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.759 local terms energy: -121.745689 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -261.234758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.234758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.320431 (E_RNA) where: Base-Base interactions energy: -152.057 where: short stacking energy: -78.465 Base-Backbone interact. energy: 2.165 local terms energy: -111.429093 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -246.949869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.949869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.983720 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.820 local terms energy: -125.118373 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -540.154797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242431 (E_RNA) where: Base-Base interactions energy: -343.926 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.027 local terms energy: -196.289253 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -51.941 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: 23 Temperature: 0.950000 Total energy: -548.236307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307604 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.451 local terms energy: -188.885302 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -48.016 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -491.549343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.549343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.582754 (E_RNA) where: Base-Base interactions energy: -320.849 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.212 local terms energy: -170.522312 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -451.881863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.881863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017125 (E_RNA) where: Base-Base interactions energy: -292.825 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.194 local terms energy: -158.998146 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -33.683 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -405.124601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.124601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.314732 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.463 local terms energy: -154.734068 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -377.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.792261 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.003 local terms energy: -149.096303 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -320.781826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.838257 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -96.217 Base-Backbone interact. energy: 1.823 local terms energy: -141.221946 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -23.316 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -271.509605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.509605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.686793 (E_RNA) where: Base-Base interactions energy: -144.830 where: short stacking energy: -77.664 Base-Backbone interact. energy: 1.502 local terms energy: -128.359401 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -17.032 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -261.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.166936 (E_RNA) where: Base-Base interactions energy: -157.613 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.356 local terms energy: -103.197839 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: 1.898 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -255.345300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.345300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.604403 (E_RNA) where: Base-Base interactions energy: -139.913 where: short stacking energy: -61.015 Base-Backbone interact. energy: 1.262 local terms energy: -116.953469 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -561.290207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329110 (E_RNA) where: Base-Base interactions energy: -356.205 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.053 local terms energy: -205.070669 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -55.875 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -548.554777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560041 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.357 local terms energy: -190.975335 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -445.419924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.419924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510122 (E_RNA) where: Base-Base interactions energy: -284.639 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.394 local terms energy: -160.476616 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -446.082524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.082524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.096147 (E_RNA) where: Base-Base interactions energy: -285.251 where: short stacking energy: -135.821 Base-Backbone interact. energy: 0.346 local terms energy: -161.190573 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -31.116 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -411.928762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.928762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.990028 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.330 local terms energy: -155.365601 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -398.282232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.282232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.353308 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.268 local terms energy: -155.648882 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -40.705 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: 24 Temperature: 1.200000 Total energy: -312.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.538543 (E_RNA) where: Base-Base interactions energy: -161.544 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.720 local terms energy: -150.274596 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -309.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238922 (E_RNA) where: Base-Base interactions energy: -176.212 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.044 local terms energy: -132.982840 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -18.659 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -287.382567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.382567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.387266 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -89.727 Base-Backbone interact. energy: 4.396 local terms energy: -128.040019 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -238.826368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855008 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.632 local terms energy: -117.599411 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -4.971 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -527.225153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276928 (E_RNA) where: Base-Base interactions energy: -333.110 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.863 local terms energy: -193.303483 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.678 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -544.815562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078718 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.132 local terms energy: -185.921656 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.746 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -454.971799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146177 (E_RNA) where: Base-Base interactions energy: -278.166 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.102 local terms energy: -176.879026 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -41.317 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -439.837464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961727 (E_RNA) where: Base-Base interactions energy: -286.673 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.553 local terms energy: -152.735426 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -26.092 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -380.872157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.891601 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -126.771 Base-Backbone interact. energy: 1.397 local terms energy: -130.766072 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -405.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.103272 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.201 local terms energy: -162.720374 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -310.848353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.913196 (E_RNA) where: Base-Base interactions energy: -166.411 where: short stacking energy: -88.483 Base-Backbone interact. energy: 3.244 local terms energy: -147.746020 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -23.700 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -339.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.423959 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -96.082 Base-Backbone interact. energy: 1.374 local terms energy: -127.773498 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -19.205 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -272.273671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.273671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.399161 (E_RNA) where: Base-Base interactions energy: -156.421 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.423 local terms energy: -115.555303 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -233.822927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.822927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.842531 (E_RNA) where: Base-Base interactions energy: -126.151 where: short stacking energy: -68.468 Base-Backbone interact. energy: 1.541 local terms energy: -109.232771 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -571.585007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608350 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.063 local terms energy: -196.542396 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -523.380982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742045 (E_RNA) where: Base-Base interactions energy: -337.250 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.295 local terms energy: -186.197068 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -46.649 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -438.138072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.138072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177495 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -139.033 Base-Backbone interact. energy: -2.298 local terms energy: -166.276877 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -451.414628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.605145 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -135.882 Base-Backbone interact. energy: -1.659 local terms energy: -168.220148 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -424.674233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.674233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.045049 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -125.302 Base-Backbone interact. energy: 2.091 local terms energy: -167.125877 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -38.157 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -397.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.671017 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.876 local terms energy: -161.328966 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -357.538193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.538193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.649873 (E_RNA) where: Base-Base interactions energy: -228.449 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.510 local terms energy: -128.691523 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -265.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.629453 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -74.880 Base-Backbone interact. energy: 1.899 local terms energy: -119.527179 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -11.576 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -253.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.436111 (E_RNA) where: Base-Base interactions energy: -125.455 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.533 local terms energy: -127.448023 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -233.473962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.473962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.672036 (E_RNA) where: Base-Base interactions energy: -122.200 where: short stacking energy: -58.310 Base-Backbone interact. energy: -0.590 local terms energy: -110.882201 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -579.913733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137586 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -186.201 Base-Backbone interact. energy: 2.138 local terms energy: -204.131499 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -500.606632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.606632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617227 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -142.648 Base-Backbone interact. energy: 0.226 local terms energy: -176.040945 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -38.395 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -455.972782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.972782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050953 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -144.414 Base-Backbone interact. energy: 0.660 local terms energy: -175.535142 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -437.804937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.804937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.958545 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -132.175 Base-Backbone interact. energy: 0.335 local terms energy: -166.198241 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -409.554109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.554109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.748170 (E_RNA) where: Base-Base interactions energy: -261.257 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.952 local terms energy: -147.538535 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -390.446224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.490759 (E_RNA) where: Base-Base interactions energy: -241.412 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.518 local terms energy: -148.561378 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -371.595751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.595751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.659403 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.354 local terms energy: -142.707431 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -247.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.659358 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -58.297 Base-Backbone interact. energy: 0.420 local terms energy: -105.082013 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -326.781897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.781897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.856558 (E_RNA) where: Base-Base interactions energy: -201.629 where: short stacking energy: -93.098 Base-Backbone interact. energy: 0.312 local terms energy: -125.539360 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -257.986045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.986045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049808 (E_RNA) where: Base-Base interactions energy: -148.633 where: short stacking energy: -71.330 Base-Backbone interact. energy: -1.864 local terms energy: -107.552631 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -578.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714274 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -172.663 Base-Backbone interact. energy: -1.008 local terms energy: -192.160242 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -494.704576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.743338 (E_RNA) where: Base-Base interactions energy: -320.632 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.144 local terms energy: -173.967317 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -453.556821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558092 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.673 local terms energy: -159.082466 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -441.754083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.754083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908177 (E_RNA) where: Base-Base interactions energy: -280.437 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.499 local terms energy: -160.972770 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -422.479588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.479588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.529469 (E_RNA) where: Base-Base interactions energy: -254.072 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.496 local terms energy: -167.961142 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -394.767508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.767508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.830603 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.193 local terms energy: -152.536614 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -371.357894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411901 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -96.110 Base-Backbone interact. energy: 1.432 local terms energy: -155.319338 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -275.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.986920 (E_RNA) where: Base-Base interactions energy: -156.207 where: short stacking energy: -73.435 Base-Backbone interact. energy: -0.749 local terms energy: -119.031416 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -2.910 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -274.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.583665 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.853 local terms energy: -122.803109 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -282.122905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145565 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -78.192 Base-Backbone interact. energy: -0.452 local terms energy: -122.998682 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -559.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870164 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.189 local terms energy: -204.899204 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -512.215330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.218385 (E_RNA) where: Base-Base interactions energy: -327.468 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.320 local terms energy: -184.430317 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -465.855824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.903593 (E_RNA) where: Base-Base interactions energy: -294.478 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.341 local terms energy: -171.084227 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -424.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244040 (E_RNA) where: Base-Base interactions energy: -259.403 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.858 local terms energy: -163.982773 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -434.273619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.273619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.325804 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.501 local terms energy: -159.516073 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -31.780 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -406.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224354 (E_RNA) where: Base-Base interactions energy: -246.594 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.073 local terms energy: -159.556902 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -357.683107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709976 (E_RNA) where: Base-Base interactions energy: -208.931 where: short stacking energy: -99.544 Base-Backbone interact. energy: -0.191 local terms energy: -148.588312 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -262.947001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.947001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967138 (E_RNA) where: Base-Base interactions energy: -161.066 where: short stacking energy: -76.053 Base-Backbone interact. energy: 3.310 local terms energy: -105.211579 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -250.452085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.824374 (E_RNA) where: Base-Base interactions energy: -135.175 where: short stacking energy: -65.094 Base-Backbone interact. energy: -0.232 local terms energy: -115.416947 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -326.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596224 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -90.822 Base-Backbone interact. energy: 0.947 local terms energy: -132.332184 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -542.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621479 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.299 local terms energy: -190.379662 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -575.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057127 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.158 local terms energy: -192.909704 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -496.273370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.361433 (E_RNA) where: Base-Base interactions energy: -313.045 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.200 local terms energy: -183.116414 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -452.485711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.485711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.515268 (E_RNA) where: Base-Base interactions energy: -280.023 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.050 local terms energy: -172.442952 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -442.302684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.302684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453090 (E_RNA) where: Base-Base interactions energy: -280.483 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.272 local terms energy: -161.698287 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -32.187 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: 30 Temperature: 1.150000 Total energy: -400.884486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.884486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.884486 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.112 local terms energy: -143.987373 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -372.495440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.495440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725726 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.488 local terms energy: -154.486432 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -268.454065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.454065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.454065 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.359 local terms energy: -112.459647 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -329.949882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.949882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.101730 (E_RNA) where: Base-Base interactions energy: -184.951 where: short stacking energy: -82.047 Base-Backbone interact. energy: 0.117 local terms energy: -145.268303 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -21.213 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: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -261.271776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.271776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.375045 (E_RNA) where: Base-Base interactions energy: -149.176 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.216 local terms energy: -111.983600 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -527.463552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473475 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.211 local terms energy: -195.540639 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -541.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311232 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -157.727 Base-Backbone interact. energy: -1.381 local terms energy: -191.980450 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -47.335 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -476.936729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.936729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.991714 (E_RNA) where: Base-Base interactions energy: -309.803 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.817 local terms energy: -168.005422 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -460.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.211383 (E_RNA) where: Base-Base interactions energy: -288.819 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.692 local terms energy: -170.701102 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -404.637847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.637847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777701 (E_RNA) where: Base-Base interactions energy: -240.234 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.144 local terms energy: -164.399877 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -22.219 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -375.173264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.173264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.177182 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -111.906 Base-Backbone interact. energy: 1.061 local terms energy: -153.993826 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -384.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.683438 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.389 local terms energy: -159.653880 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -314.090679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.127595 (E_RNA) where: Base-Base interactions energy: -209.914 where: short stacking energy: -100.326 Base-Backbone interact. energy: -0.266 local terms energy: -103.947560 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -260.207082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.207082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.209624 (E_RNA) where: Base-Base interactions energy: -130.273 where: short stacking energy: -63.259 Base-Backbone interact. energy: -1.236 local terms energy: -128.701017 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -245.531018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.531018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532561 (E_RNA) where: Base-Base interactions energy: -133.926 where: short stacking energy: -77.775 Base-Backbone interact. energy: 1.379 local terms energy: -112.985125 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.382787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605568 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.290 local terms energy: -195.154473 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -53.890 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: 32 Temperature: 0.950000 Total energy: -504.066856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115369 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.871 local terms energy: -166.798354 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -489.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.361031 (E_RNA) where: Base-Base interactions energy: -312.536 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.489 local terms energy: -176.336136 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -46.573 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: 32 Temperature: 1.050000 Total energy: -466.562751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612761 (E_RNA) where: Base-Base interactions energy: -291.091 where: short stacking energy: -131.877 Base-Backbone interact. energy: 0.165 local terms energy: -175.687152 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -406.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.801266 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.497 local terms energy: -159.430179 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -357.764196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.764196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.870875 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -95.895 Base-Backbone interact. energy: 1.204 local terms energy: -148.792811 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -19.213 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -352.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.161023 (E_RNA) where: Base-Base interactions energy: -216.693 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.384 local terms energy: -135.083801 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -370.955341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.955341 (E_RNA) where: Base-Base interactions energy: -230.713 where: short stacking energy: -109.147 Base-Backbone interact. energy: -0.505 local terms energy: -139.736918 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -258.319403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.880766 (E_RNA) where: Base-Base interactions energy: -137.237 where: short stacking energy: -52.062 Base-Backbone interact. energy: 0.027 local terms energy: -121.671478 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -297.428676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.465631 (E_RNA) where: Base-Base interactions energy: -167.486 where: short stacking energy: -72.648 Base-Backbone interact. energy: 0.904 local terms energy: -130.883659 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.257869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356581 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -177.341 Base-Backbone interact. energy: 0.842 local terms energy: -196.171425 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -57.274 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: 33 Temperature: 0.950000 Total energy: -521.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379019 (E_RNA) where: Base-Base interactions energy: -327.555 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.275 local terms energy: -193.548566 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.653 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -494.460308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.849725 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -147.306 Base-Backbone interact. energy: 0.051 local terms energy: -194.024205 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -463.963993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.963993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077104 (E_RNA) where: Base-Base interactions energy: -292.480 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.551 local terms energy: -171.046391 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -411.805449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.805449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.047546 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.661 local terms energy: -163.235792 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -28.317 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -417.465577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637599 (E_RNA) where: Base-Base interactions energy: -247.583 where: short stacking energy: -125.941 Base-Backbone interact. energy: -0.535 local terms energy: -169.519888 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -45.363 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -332.350468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.454700 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -100.531 Base-Backbone interact. energy: 0.683 local terms energy: -124.861197 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -378.158971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304684 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -102.604 Base-Backbone interact. energy: 0.233 local terms energy: -144.510940 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -267.104443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.104443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.228372 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -66.016 Base-Backbone interact. energy: 0.829 local terms energy: -130.096647 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -7.565 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -248.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.468651 (E_RNA) where: Base-Base interactions energy: -141.289 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.908 local terms energy: -106.272129 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -4.162 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -566.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053019 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.368 local terms energy: -190.304117 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -57.857 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -508.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.582435 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.297 local terms energy: -180.702551 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -471.836672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.098766 (E_RNA) where: Base-Base interactions energy: -302.398 where: short stacking energy: -136.740 Base-Backbone interact. energy: 0.429 local terms energy: -170.130115 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -38.921 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -464.768241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.768241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768241 (E_RNA) where: Base-Base interactions energy: -297.696 where: short stacking energy: -124.946 Base-Backbone interact. energy: 0.165 local terms energy: -167.236727 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -401.434884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.529945 (E_RNA) where: Base-Base interactions energy: -243.893 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.263 local terms energy: -157.374081 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.248 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -383.012695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.012695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107501 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.106 local terms energy: -134.437908 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -365.753286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.753286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942260 (E_RNA) where: Base-Base interactions energy: -237.914 where: short stacking energy: -102.034 Base-Backbone interact. energy: -1.421 local terms energy: -126.607194 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -15.377 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -319.950004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.950004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176382 (E_RNA) where: Base-Base interactions energy: -183.978 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.294 local terms energy: -135.904028 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -256.738947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.738947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.232600 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.620 local terms energy: -112.110731 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -8.896 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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -256.903562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.168074 (E_RNA) where: Base-Base interactions energy: -150.091 where: short stacking energy: -70.095 Base-Backbone interact. energy: 0.544 local terms energy: -107.620399 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -571.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797421 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -178.914 Base-Backbone interact. energy: 0.952 local terms energy: -186.799588 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -52.913 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: 35 Temperature: 0.950000 Total energy: -498.653653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663047 (E_RNA) where: Base-Base interactions energy: -307.650 where: short stacking energy: -159.709 Base-Backbone interact. energy: -2.265 local terms energy: -188.748002 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -462.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.899871 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -139.272 Base-Backbone interact. energy: 2.432 local terms energy: -163.977121 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -430.883346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.883346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.883955 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.390 local terms energy: -159.972467 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -401.750804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.750804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.831615 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -119.413 Base-Backbone interact. energy: 1.226 local terms energy: -163.508957 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -377.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052371 (E_RNA) where: Base-Base interactions energy: -238.951 where: short stacking energy: -105.687 Base-Backbone interact. energy: 1.548 local terms energy: -140.649695 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -325.597225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.597225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672682 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -98.995 Base-Backbone interact. energy: 0.265 local terms energy: -151.727524 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -29.056 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -325.009462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.096960 (E_RNA) where: Base-Base interactions energy: -184.852 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.121 local terms energy: -140.124552 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -281.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.172578 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.427 local terms energy: -115.586533 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -258.110734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.110734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.230319 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -70.866 Base-Backbone interact. energy: 0.343 local terms energy: -119.730668 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -581.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292336 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.043 local terms energy: -200.466484 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -60.882 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -505.926708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958237 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -153.989 Base-Backbone interact. energy: 0.299 local terms energy: -190.688769 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -483.954281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.954281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.954281 (E_RNA) where: Base-Base interactions energy: -300.280 where: short stacking energy: -140.558 Base-Backbone interact. energy: -3.389 local terms energy: -180.285469 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -409.315715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.318173 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.046 local terms energy: -159.345125 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -423.420033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.420033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.468716 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.157 local terms energy: -184.523935 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -42.249 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -383.704460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833246 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.132 local terms energy: -145.893262 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -318.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.742367 (E_RNA) where: Base-Base interactions energy: -184.852 where: short stacking energy: -87.732 Base-Backbone interact. energy: 0.852 local terms energy: -134.742058 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -302.515266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.515266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.515266 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.132 local terms energy: -112.431939 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -10.092 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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -288.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951443 (E_RNA) where: Base-Base interactions energy: -161.272 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.337 local terms energy: -127.342820 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -28.809 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -261.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055720 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -60.154 Base-Backbone interact. energy: 0.542 local terms energy: -136.931606 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -585.801149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801149 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -179.969 Base-Backbone interact. energy: -0.003 local terms energy: -204.920408 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -498.986232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.986232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.036485 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.079 local terms energy: -195.055272 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -483.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877701 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.372 local terms energy: -177.011906 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -35.760 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -410.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.398284 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.268 local terms energy: -150.235801 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -415.623484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.623484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.711938 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.338 local terms energy: -163.483924 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -33.014 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -394.274843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.475278 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.957 local terms energy: -148.589598 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -352.884629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.114883 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -85.619 Base-Backbone interact. energy: -1.447 local terms energy: -132.857327 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -332.470530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.470530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.470530 (E_RNA) where: Base-Base interactions energy: -198.253 where: short stacking energy: -100.475 Base-Backbone interact. energy: 0.856 local terms energy: -135.073293 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -22.685 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -275.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.250824 (E_RNA) where: Base-Base interactions energy: -162.180 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.729 local terms energy: -112.341926 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -276.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339668 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -84.649 Base-Backbone interact. energy: 1.394 local terms energy: -118.744648 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -16.286 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -573.255170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275980 (E_RNA) where: Base-Base interactions energy: -372.701 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.007 local terms energy: -200.568485 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -505.541615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555626 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.769 local terms energy: -181.239200 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -44.072 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -437.831964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.831964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.835680 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -139.401 Base-Backbone interact. energy: 0.133 local terms energy: -173.882651 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -478.941990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.941990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009068 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -136.177 Base-Backbone interact. energy: 0.423 local terms energy: -167.006364 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -404.272997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.272997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312410 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -117.168 Base-Backbone interact. energy: -1.129 local terms energy: -140.722820 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -390.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479046 (E_RNA) where: Base-Base interactions energy: -229.718 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.165 local terms energy: -160.596177 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -369.183885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319149 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.241 local terms energy: -151.756955 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -27.050 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -348.118124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.118124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.364282 (E_RNA) where: Base-Base interactions energy: -195.655 where: short stacking energy: -98.192 Base-Backbone interact. energy: -0.218 local terms energy: -152.490936 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -24.243 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -254.207609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.207609 (E_RNA) where: Base-Base interactions energy: -139.681 where: short stacking energy: -66.298 Base-Backbone interact. energy: 0.117 local terms energy: -114.644330 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -249.889510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.889510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.990467 (E_RNA) where: Base-Base interactions energy: -120.482 where: short stacking energy: -49.155 Base-Backbone interact. energy: -0.410 local terms energy: -129.099117 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -556.484754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552605 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.228 local terms energy: -192.512212 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -48.799 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -498.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788767 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.463 local terms energy: -178.973513 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -45.303 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -440.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.973237 (E_RNA) where: Base-Base interactions energy: -269.319 where: short stacking energy: -144.786 Base-Backbone interact. energy: -2.221 local terms energy: -169.432499 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -432.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.204307 (E_RNA) where: Base-Base interactions energy: -267.655 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.193 local terms energy: -164.356490 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -390.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867395 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.431 local terms energy: -163.868990 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -371.914287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053652 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -108.022 Base-Backbone interact. energy: 2.849 local terms energy: -138.566164 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -22.441 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -362.710762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.710762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.797699 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.229 local terms energy: -143.416324 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -22.937 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: 39 Temperature: 1.250000 Total energy: -329.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.177220 (E_RNA) where: Base-Base interactions energy: -201.971 where: short stacking energy: -84.129 Base-Backbone interact. energy: 2.991 local terms energy: -130.197473 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -313.760992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975433 (E_RNA) where: Base-Base interactions energy: -191.361 where: short stacking energy: -97.287 Base-Backbone interact. energy: 1.901 local terms energy: -124.515796 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -244.731094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.731094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.961484 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.085 local terms energy: -104.537766 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -572.614590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697211 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -158.770 Base-Backbone interact. energy: 0.613 local terms energy: -193.704130 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -507.720491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.720491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843370 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.206 local terms energy: -162.428270 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -35.844 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -464.065825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303737 (E_RNA) where: Base-Base interactions energy: -288.531 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.290 local terms energy: -175.482623 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -42.046 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -426.986084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.092815 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -127.315 Base-Backbone interact. energy: -1.368 local terms energy: -176.499549 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.289 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -391.372278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.372278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.421241 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -121.050 Base-Backbone interact. energy: 0.405 local terms energy: -143.346251 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -26.188 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -397.153626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.344455 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -127.518 Base-Backbone interact. energy: -1.127 local terms energy: -150.774925 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -363.342722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358381 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.967 local terms energy: -131.748272 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -309.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871944 (E_RNA) where: Base-Base interactions energy: -196.035 where: short stacking energy: -94.312 Base-Backbone interact. energy: 0.455 local terms energy: -114.291750 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -325.471603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.471603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.633815 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -87.532 Base-Backbone interact. energy: 0.975 local terms energy: -138.767436 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -19.932 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -239.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.643090 (E_RNA) where: Base-Base interactions energy: -136.018 where: short stacking energy: -65.573 Base-Backbone interact. energy: 5.202 local terms energy: -108.826534 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -8.276 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -571.744694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868937 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.025 local terms energy: -185.244855 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -52.109 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -519.681573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.681573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736162 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.625 local terms energy: -185.257443 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -467.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.062497 (E_RNA) where: Base-Base interactions energy: -294.502 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.771 local terms energy: -171.789853 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -45.690 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -424.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.646684 (E_RNA) where: Base-Base interactions energy: -259.653 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.456 local terms energy: -164.537561 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -396.503165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710419 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -112.351 Base-Backbone interact. energy: 1.595 local terms energy: -158.795326 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -29.140 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -395.743810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.743810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876258 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.472 local terms energy: -145.521824 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -23.558 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -384.719610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.719610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.931131 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -114.255 Base-Backbone interact. energy: -3.068 local terms energy: -138.940114 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -33.430 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -298.020595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.020595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.272698 (E_RNA) where: Base-Base interactions energy: -170.704 where: short stacking energy: -87.477 Base-Backbone interact. energy: -2.491 local terms energy: -125.077511 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -16.054 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -265.948163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.948163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.984445 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -80.001 Base-Backbone interact. energy: -1.121 local terms energy: -121.239011 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -249.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234460 (E_RNA) where: Base-Base interactions energy: -134.807 where: short stacking energy: -53.615 Base-Backbone interact. energy: 0.962 local terms energy: -115.389365 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -575.054617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.099809 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.197 local terms energy: -203.071860 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -512.004856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025566 (E_RNA) where: Base-Base interactions energy: -322.629 where: short stacking energy: -143.086 Base-Backbone interact. energy: -1.436 local terms energy: -187.960697 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -454.753712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.753712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.813907 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.573 local terms energy: -175.499117 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -488.872385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.965505 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.292 local terms energy: -179.618008 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -51.156 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -435.259264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.259264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.281999 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.418 local terms energy: -161.147790 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -387.338328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.338328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563506 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -105.348 Base-Backbone interact. energy: 0.115 local terms energy: -142.462349 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -383.244266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.311740 (E_RNA) where: Base-Base interactions energy: -249.655 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.396 local terms energy: -133.260591 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -271.802699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.802699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810988 (E_RNA) where: Base-Base interactions energy: -165.471 where: short stacking energy: -78.531 Base-Backbone interact. energy: 2.674 local terms energy: -109.014736 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -283.628110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.700647 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -74.955 Base-Backbone interact. energy: 2.601 local terms energy: -133.460331 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -257.319536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.319536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.441371 (E_RNA) where: Base-Base interactions energy: -147.009 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.080 local terms energy: -110.352442 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -572.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129021 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.374 local terms energy: -206.448884 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -496.205737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425479 (E_RNA) where: Base-Base interactions energy: -316.646 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.460 local terms energy: -179.319832 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -455.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.108168 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.583 local terms energy: -173.791717 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -456.733631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.733631 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.177 local terms energy: -171.747722 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -433.348292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.348292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.368226 (E_RNA) where: Base-Base interactions energy: -271.788 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.285 local terms energy: -161.295531 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -436.734929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.734929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.751477 (E_RNA) where: Base-Base interactions energy: -281.307 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.725 local terms energy: -154.719238 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -380.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640224 (E_RNA) where: Base-Base interactions energy: -232.264 where: short stacking energy: -107.563 Base-Backbone interact. energy: 0.552 local terms energy: -148.928235 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -278.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.677340 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -94.680 Base-Backbone interact. energy: -1.141 local terms energy: -126.352144 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -15.826 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: 43 Temperature: 1.300000 Total energy: -287.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.081569 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -70.822 Base-Backbone interact. energy: -1.735 local terms energy: -135.190777 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -18.532 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -261.087020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.087020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261982 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -72.063 Base-Backbone interact. energy: -0.481 local terms energy: -130.578050 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -572.140308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151460 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.776 local terms energy: -196.414108 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -504.457934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.468535 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.801 local terms energy: -181.106216 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -45.644 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -455.919207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.919207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011152 (E_RNA) where: Base-Base interactions energy: -289.466 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.327 local terms energy: -166.218241 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -451.811399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.811399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.811399 (E_RNA) where: Base-Base interactions energy: -274.528 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.992 local terms energy: -176.291126 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -447.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.820100 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -122.935 Base-Backbone interact. energy: 0.065 local terms energy: -138.425317 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.129 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -383.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.355290 (E_RNA) where: Base-Base interactions energy: -223.289 where: short stacking energy: -115.674 Base-Backbone interact. energy: 0.682 local terms energy: -160.748076 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -326.900166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.900166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505162 (E_RNA) where: Base-Base interactions energy: -196.369 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.282 local terms energy: -130.854039 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -18.955 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -263.271690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.271690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.276943 (E_RNA) where: Base-Base interactions energy: -133.931 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.521 local terms energy: -128.824976 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -266.957333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.957333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975953 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -62.315 Base-Backbone interact. energy: 0.273 local terms energy: -125.300812 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -267.681491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.814209 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.629 local terms energy: -118.913147 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.436477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475861 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -184.724 Base-Backbone interact. energy: -0.059 local terms energy: -195.971443 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -54.964 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -485.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.103029 (E_RNA) where: Base-Base interactions energy: -314.155 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.153 local terms energy: -170.794886 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -461.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.776199 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.343 local terms energy: -171.228730 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -467.576695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.576695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.614547 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -127.995 Base-Backbone interact. energy: -1.315 local terms energy: -159.732626 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -38.539 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -415.175487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175487 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.265 local terms energy: -147.869331 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -384.654089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.838964 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -116.321 Base-Backbone interact. energy: 0.172 local terms energy: -151.888546 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -339.663807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.663807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.691839 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.390 local terms energy: -137.299869 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -22.175 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -266.808968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.808968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.880691 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.241 local terms energy: -123.540519 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -265.496756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.496756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.672254 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -60.590 Base-Backbone interact. energy: -1.227 local terms energy: -118.011525 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -252.169857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.169857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.356043 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -80.651 Base-Backbone interact. energy: -1.284 local terms energy: -110.476020 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -9.217 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -571.589286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692945 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.040 local terms energy: -199.613119 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -480.973268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.991417 (E_RNA) where: Base-Base interactions energy: -299.696 where: short stacking energy: -141.866 Base-Backbone interact. energy: 0.268 local terms energy: -181.563332 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.734 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -462.965292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.965292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.993507 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -123.859 Base-Backbone interact. energy: 0.002 local terms energy: -165.948990 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -443.020925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.020925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.060153 (E_RNA) where: Base-Base interactions energy: -287.609 where: short stacking energy: -131.757 Base-Backbone interact. energy: 0.013 local terms energy: -155.464281 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -399.202890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.202890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.205802 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -123.464 Base-Backbone interact. energy: 0.099 local terms energy: -135.411577 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -388.679108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.822202 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -107.606 Base-Backbone interact. energy: 4.163 local terms energy: -148.451596 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -22.055 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -380.405498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405498 (E_RNA) where: Base-Base interactions energy: -238.897 where: short stacking energy: -97.447 Base-Backbone interact. energy: -1.008 local terms energy: -140.500363 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -281.476152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.476152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538155 (E_RNA) where: Base-Base interactions energy: -170.604 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.655 local terms energy: -110.278787 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -270.642462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.642462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.662661 (E_RNA) where: Base-Base interactions energy: -144.162 where: short stacking energy: -80.791 Base-Backbone interact. energy: 1.314 local terms energy: -127.815476 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -255.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057040 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -75.511 Base-Backbone interact. energy: 1.567 local terms energy: -108.179475 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -579.341599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394439 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.490 local terms energy: -197.953683 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -528.015139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157057 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -164.953 Base-Backbone interact. energy: 4.256 local terms energy: -190.113661 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -441.973709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.973709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.052416 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -132.841 Base-Backbone interact. energy: 0.102 local terms energy: -170.119938 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -410.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.229249 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.422 local terms energy: -166.403229 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -439.570198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.832836 (E_RNA) where: Base-Base interactions energy: -289.712 where: short stacking energy: -123.005 Base-Backbone interact. energy: -1.013 local terms energy: -149.108146 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -360.504053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.504053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.573342 (E_RNA) where: Base-Base interactions energy: -212.033 where: short stacking energy: -109.934 Base-Backbone interact. energy: -0.895 local terms energy: -147.644960 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -362.693551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.797310 (E_RNA) where: Base-Base interactions energy: -223.078 where: short stacking energy: -97.340 Base-Backbone interact. energy: 0.943 local terms energy: -140.662291 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -293.980466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.980466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.982819 (E_RNA) where: Base-Base interactions energy: -177.213 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.442 local terms energy: -116.327660 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -281.917822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.917822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050406 (E_RNA) where: Base-Base interactions energy: -157.004 where: short stacking energy: -72.246 Base-Backbone interact. energy: -1.857 local terms energy: -123.189020 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -246.776816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.776816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.286175 (E_RNA) where: Base-Base interactions energy: -138.065 where: short stacking energy: -69.049 Base-Backbone interact. energy: 0.592 local terms energy: -109.813370 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -10.251 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -578.857338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962522 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -178.033 Base-Backbone interact. energy: -0.737 local terms energy: -197.694841 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -55.676 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -515.621147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704103 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.191 local terms energy: -180.423566 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -427.245009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.245009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.245009 (E_RNA) where: Base-Base interactions energy: -263.779 where: short stacking energy: -135.047 Base-Backbone interact. energy: -1.471 local terms energy: -161.994382 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -427.351314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.415181 (E_RNA) where: Base-Base interactions energy: -273.266 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.616 local terms energy: -153.533169 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -424.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652815 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.351 local terms energy: -153.646758 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -371.911123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.911123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.919237 (E_RNA) where: Base-Base interactions energy: -218.795 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.571 local terms energy: -152.553706 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -373.826248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.826248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.882029 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.743 local terms energy: -142.795058 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -22.636 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -297.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.687024 (E_RNA) where: Base-Base interactions energy: -174.605 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.268 local terms energy: -122.813350 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -267.234850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.234850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.430774 (E_RNA) where: Base-Base interactions energy: -142.685 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.451 local terms energy: -124.295423 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -253.717090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.717090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.827649 (E_RNA) where: Base-Base interactions energy: -147.555 where: short stacking energy: -68.280 Base-Backbone interact. energy: -1.094 local terms energy: -105.178821 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -582.524020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570303 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -182.810 Base-Backbone interact. energy: -0.030 local terms energy: -188.854064 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -53.712 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -538.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034459 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.586 local terms energy: -180.901147 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.357 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: 49 Temperature: 1.000000 Total energy: -441.136818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.136818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.512923 (E_RNA) where: Base-Base interactions energy: -262.675 where: short stacking energy: -147.081 Base-Backbone interact. energy: 1.688 local terms energy: -180.526351 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -426.493290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.520491 (E_RNA) where: Base-Base interactions energy: -276.322 where: short stacking energy: -127.522 Base-Backbone interact. energy: 0.090 local terms energy: -150.287750 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -413.015341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.018189 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.179 local terms energy: -144.888253 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -386.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.343622 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.202 local terms energy: -132.676255 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -328.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.404163 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.237 local terms energy: -142.253947 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -299.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.400136 (E_RNA) where: Base-Base interactions energy: -174.502 where: short stacking energy: -77.559 Base-Backbone interact. energy: -1.514 local terms energy: -123.384613 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -21.797 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -268.946266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.946266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.970864 (E_RNA) where: Base-Base interactions energy: -140.805 where: short stacking energy: -71.085 Base-Backbone interact. energy: 1.742 local terms energy: -129.907975 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -251.534157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.534157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.682406 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.727 local terms energy: -106.328100 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -557.893926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970195 (E_RNA) where: Base-Base interactions energy: -355.131 where: short stacking energy: -171.294 Base-Backbone interact. energy: 0.611 local terms energy: -203.450172 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -558.497858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.497858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663296 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -176.963 Base-Backbone interact. energy: 0.734 local terms energy: -191.255029 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -51.572 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -431.129453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.206314 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.814 local terms energy: -169.486945 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -34.704 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -413.257792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.277050 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.166 local terms energy: -165.347921 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -436.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.686561 (E_RNA) where: Base-Base interactions energy: -280.641 where: short stacking energy: -115.879 Base-Backbone interact. energy: 0.385 local terms energy: -156.430096 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.097 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -349.609101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.609101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.637374 (E_RNA) where: Base-Base interactions energy: -199.073 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.642 local terms energy: -149.922489 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -21.213 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -327.138652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138652 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -94.016 Base-Backbone interact. energy: 0.761 local terms energy: -137.806845 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -358.288352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.288352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.360995 (E_RNA) where: Base-Base interactions energy: -214.453 where: short stacking energy: -93.139 Base-Backbone interact. energy: -0.395 local terms energy: -143.512412 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -257.183156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.183156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188436 (E_RNA) where: Base-Base interactions energy: -128.393 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.283 local terms energy: -128.511857 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -264.546783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779921 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -69.534 Base-Backbone interact. energy: -1.809 local terms energy: -114.355618 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -565.062378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145206 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.041 local terms energy: -184.519456 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -52.817 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: 51 Temperature: 0.950000 Total energy: -565.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811562 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.073 local terms energy: -190.397849 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.705 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -438.633031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.633031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.781044 (E_RNA) where: Base-Base interactions energy: -283.572 where: short stacking energy: -137.412 Base-Backbone interact. energy: 0.202 local terms energy: -155.411506 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -38.185 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: 51 Temperature: 1.050000 Total energy: -448.663359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.663359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692073 (E_RNA) where: Base-Base interactions energy: -291.666 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.047 local terms energy: -156.978896 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -402.338808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.338808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471656 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -110.260 Base-Backbone interact. energy: 0.983 local terms energy: -167.035487 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -390.011769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.105679 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.470 local terms energy: -168.054917 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -28.002 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -341.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788093 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.319 local terms energy: -138.434678 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -18.366 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -347.501467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621618 (E_RNA) where: Base-Base interactions energy: -220.168 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.356 local terms energy: -127.097067 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -24.502 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -283.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367645 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -72.605 Base-Backbone interact. energy: -0.443 local terms energy: -134.685944 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -276.384616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.384616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.600689 (E_RNA) where: Base-Base interactions energy: -147.163 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.598 local terms energy: -128.839953 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -562.868077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997384 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.074 local terms energy: -201.357354 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -554.840334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015448 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.145 local terms energy: -189.795423 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -51.589 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -488.504328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663495 (E_RNA) where: Base-Base interactions energy: -328.604 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.456 local terms energy: -159.604092 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -415.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.221639 (E_RNA) where: Base-Base interactions energy: -249.362 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.132 local terms energy: -165.727016 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -26.869 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -399.671015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.838717 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.936 local terms energy: -135.859232 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -386.006644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089792 (E_RNA) where: Base-Base interactions energy: -225.688 where: short stacking energy: -112.127 Base-Backbone interact. energy: 0.355 local terms energy: -160.756489 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -370.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.917690 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.273 local terms energy: -145.047119 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -31.400 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -321.077536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.077536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.077857 (E_RNA) where: Base-Base interactions energy: -195.800 where: short stacking energy: -78.650 Base-Backbone interact. energy: -1.761 local terms energy: -123.516594 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -259.010829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036026 (E_RNA) where: Base-Base interactions energy: -134.946 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.906 local terms energy: -123.184115 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -252.587274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.587274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.729757 (E_RNA) where: Base-Base interactions energy: -146.509 where: short stacking energy: -73.646 Base-Backbone interact. energy: -2.429 local terms energy: -103.792106 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -549.086355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086355 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.264 local terms energy: -190.389190 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -566.822375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034258 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.032 local terms energy: -193.755014 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -54.647 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -492.752241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811265 (E_RNA) where: Base-Base interactions energy: -333.313 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.671 local terms energy: -158.826762 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -438.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562555 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.346 local terms energy: -175.470768 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -410.668496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.927913 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -126.590 Base-Backbone interact. energy: 3.158 local terms energy: -149.145405 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -33.592 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: 53 Temperature: 1.150000 Total energy: -375.292983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375157 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -124.788 Base-Backbone interact. energy: 0.293 local terms energy: -142.201086 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.348 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -360.582161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.582161 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.660 local terms energy: -134.054673 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -260.045468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.045468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.045468 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.278 local terms energy: -117.295732 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -10.162 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: 53 Temperature: 1.300000 Total energy: -307.085407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.279477 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -90.916 Base-Backbone interact. energy: 1.634 local terms energy: -139.954992 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -27.130 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -257.313976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.313976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.369762 (E_RNA) where: Base-Base interactions energy: -141.165 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.455 local terms energy: -115.749536 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -11.020 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -562.589635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589635 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.427 local terms energy: -186.381660 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -537.519827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840502 (E_RNA) where: Base-Base interactions energy: -343.794 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.644 local terms energy: -193.402891 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -48.315 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -496.434731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.434731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.434731 (E_RNA) where: Base-Base interactions energy: -331.202 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.296 local terms energy: -165.528868 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -445.862250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876245 (E_RNA) where: Base-Base interactions energy: -264.135 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.214 local terms energy: -181.527510 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -405.850481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.850481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.850481 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -112.005 Base-Backbone interact. energy: -1.037 local terms energy: -175.884145 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -368.364204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.364204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411238 (E_RNA) where: Base-Base interactions energy: -236.730 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.701 local terms energy: -130.980366 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -371.568015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.568015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.756292 (E_RNA) where: Base-Base interactions energy: -230.800 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.177 local terms energy: -140.779356 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -289.937928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.937928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.044771 (E_RNA) where: Base-Base interactions energy: -158.597 where: short stacking energy: -74.304 Base-Backbone interact. energy: 0.338 local terms energy: -131.786045 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -21.042 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -318.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191920 (E_RNA) where: Base-Base interactions energy: -179.813 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.405 local terms energy: -137.973330 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -13.404 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -288.470455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566061 (E_RNA) where: Base-Base interactions energy: -166.071 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.408 local terms energy: -122.087106 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -564.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928004 (E_RNA) where: Base-Base interactions energy: -367.262 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.328 local terms energy: -197.337291 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -540.138303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138303 (E_RNA) where: Base-Base interactions energy: -347.559 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.066 local terms energy: -192.513359 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -517.839245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.855093 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -151.134 Base-Backbone interact. energy: 1.540 local terms energy: -184.289532 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.437 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -453.293172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.330912 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.190 local terms energy: -178.265195 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -409.669277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.669277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.744048 (E_RNA) where: Base-Base interactions energy: -250.888 where: short stacking energy: -128.108 Base-Backbone interact. energy: -0.454 local terms energy: -158.402344 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -31.574 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -364.016557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.016557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.064672 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -101.290 Base-Backbone interact. energy: 1.443 local terms energy: -141.854118 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -354.080126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.080126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.177821 (E_RNA) where: Base-Base interactions energy: -197.043 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.213 local terms energy: -156.921970 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -27.202 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -282.676265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.676265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.138243 (E_RNA) where: Base-Base interactions energy: -164.561 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.519 local terms energy: -118.058479 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -278.655908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.059024 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.541 local terms energy: -128.866250 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -16.088 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -274.680725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.680725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883458 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -72.562 Base-Backbone interact. energy: 1.800 local terms energy: -122.636926 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -570.779845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810922 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.385 local terms energy: -190.348751 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -530.185722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202595 (E_RNA) where: Base-Base interactions energy: -348.187 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.095 local terms energy: -181.920704 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -502.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542783 (E_RNA) where: Base-Base interactions energy: -337.809 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.122 local terms energy: -164.611680 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -434.991247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.080933 (E_RNA) where: Base-Base interactions energy: -272.997 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.228 local terms energy: -161.855995 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -30.938 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: 56 Temperature: 1.100000 Total energy: -405.703798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.703798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.742569 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -113.128 Base-Backbone interact. energy: 1.014 local terms energy: -157.760768 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -404.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.405996 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -108.342 Base-Backbone interact. energy: -1.065 local terms energy: -170.589615 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -354.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389525 (E_RNA) where: Base-Base interactions energy: -204.291 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.157 local terms energy: -149.941147 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -309.430963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.480499 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.935 local terms energy: -114.376759 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -258.505235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.505235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.777140 (E_RNA) where: Base-Base interactions energy: -157.118 where: short stacking energy: -79.808 Base-Backbone interact. energy: -1.423 local terms energy: -100.236083 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -244.500724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.500724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.588128 (E_RNA) where: Base-Base interactions energy: -128.685 where: short stacking energy: -61.355 Base-Backbone interact. energy: 0.383 local terms energy: -116.286282 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -553.566305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611537 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.022 local terms energy: -184.096233 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -531.121054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.121054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.522694 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.658 local terms energy: -190.808242 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -45.811 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -517.675252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755702 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.381 local terms energy: -183.478668 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -412.616594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.715373 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.074 local terms energy: -147.375090 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -415.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305151 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.265 local terms energy: -167.869388 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -354.069441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.182007 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.763 local terms energy: -134.367743 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -343.248128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.248128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.668970 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.541 local terms energy: -136.633229 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -21.583 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -255.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.443091 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -71.244 Base-Backbone interact. energy: -1.985 local terms energy: -116.018387 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -7.780 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -267.387527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.387527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425833 (E_RNA) where: Base-Base interactions energy: -149.594 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.585 local terms energy: -117.246836 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -9.984 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -246.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.379511 (E_RNA) where: Base-Base interactions energy: -135.188 where: short stacking energy: -79.759 Base-Backbone interact. energy: 0.550 local terms energy: -111.741586 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -9.946 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -574.852287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998937 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -165.503 Base-Backbone interact. energy: 2.342 local terms energy: -186.194638 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -543.627084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703485 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.144 local terms energy: -180.986571 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -50.573 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -529.797047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.125308 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.134 local terms energy: -185.918177 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.165 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -423.974686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.974686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109861 (E_RNA) where: Base-Base interactions energy: -256.552 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.567 local terms energy: -166.990250 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -34.337 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -406.117006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.117006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.215364 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.078 local terms energy: -158.444620 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -34.433 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -364.690051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.690051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779760 (E_RNA) where: Base-Base interactions energy: -212.808 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.710 local terms energy: -151.261676 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -276.214504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.214504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531844 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.244 local terms energy: -124.849538 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -310.181451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.181451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.566966 (E_RNA) where: Base-Base interactions energy: -184.673 where: short stacking energy: -99.479 Base-Backbone interact. energy: 0.027 local terms energy: -125.920516 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -19.467 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -270.108821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.108821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.238291 (E_RNA) where: Base-Base interactions energy: -149.254 where: short stacking energy: -81.088 Base-Backbone interact. energy: -1.169 local terms energy: -119.815722 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -280.222550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398875 (E_RNA) where: Base-Base interactions energy: -158.488 where: short stacking energy: -79.854 Base-Backbone interact. energy: 0.011 local terms energy: -121.921978 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -10.211 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -572.827368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839244 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.137 local terms energy: -184.217284 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -535.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717427 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.334 local terms energy: -194.502234 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -522.865375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933368 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -141.569 Base-Backbone interact. energy: -1.297 local terms energy: -169.534821 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -438.133554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.133554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.138378 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -136.879 Base-Backbone interact. energy: -1.372 local terms energy: -176.512176 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -397.159741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.159741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.304869 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.541 local terms energy: -161.283969 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -30.219 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -381.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583155 (E_RNA) where: Base-Base interactions energy: -227.912 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.674 local terms energy: -152.998034 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -296.504582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.504582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528738 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.424 local terms energy: -125.759299 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -321.702039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.702039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.933042 (E_RNA) where: Base-Base interactions energy: -191.818 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.278 local terms energy: -129.837281 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -260.200601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331858 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.742 local terms energy: -123.104245 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -276.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459051 (E_RNA) where: Base-Base interactions energy: -157.278 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.240 local terms energy: -118.940790 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -561.057413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057413 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -152.825 Base-Backbone interact. energy: 0.666 local terms energy: -191.252039 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -521.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345784 (E_RNA) where: Base-Base interactions energy: -334.075 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.046 local terms energy: -187.224450 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -54.671 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -544.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511083 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.065 local terms energy: -186.606660 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -419.827924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.956099 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.118 local terms energy: -164.810888 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -396.669441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.669441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.862605 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.154 local terms energy: -154.856078 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -26.973 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -397.249103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.366756 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -108.163 Base-Backbone interact. energy: -1.077 local terms energy: -136.543675 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -331.898852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083910 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.479 local terms energy: -135.085907 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -298.561355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.561355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622340 (E_RNA) where: Base-Base interactions energy: -164.937 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.965 local terms energy: -132.719858 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -283.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572496 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -88.364 Base-Backbone interact. energy: 0.695 local terms energy: -126.102994 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -238.018717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.096307 (E_RNA) where: Base-Base interactions energy: -129.257 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.181 local terms energy: -108.657952 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -561.451174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511576 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.496 local terms energy: -185.374930 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -552.059823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256228 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -165.260 Base-Backbone interact. energy: 0.056 local terms energy: -194.072998 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -524.990960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320539 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -143.791 Base-Backbone interact. energy: -1.201 local terms energy: -179.709182 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -42.782 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -452.692326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.692326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726546 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.434 local terms energy: -151.237833 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -413.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.580761 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.350 local terms energy: -155.431743 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -394.967176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.012097 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -102.553 Base-Backbone interact. energy: 0.565 local terms energy: -152.610638 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -316.781359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.291306 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -89.210 Base-Backbone interact. energy: 0.413 local terms energy: -132.429719 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.644 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -270.120335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181214 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.753 local terms energy: -118.478558 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -277.029505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.029505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.142377 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -80.415 Base-Backbone interact. energy: -0.499 local terms energy: -124.205453 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -15.070 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -286.945869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.945869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262905 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.484 local terms energy: -128.614421 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -20.668 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -573.067990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067990 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.039 local terms energy: -202.938664 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -546.520440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671055 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.327 local terms energy: -189.514644 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -517.867467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.867470 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.112 local terms energy: -183.843035 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -464.073416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298534 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.239 local terms energy: -163.905000 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -411.323729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.323729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.386835 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -115.738 Base-Backbone interact. energy: 0.048 local terms energy: -156.834636 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -380.470285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.470285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.554009 (E_RNA) where: Base-Base interactions energy: -233.575 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.642 local terms energy: -146.336352 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -312.457220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.457220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.519332 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -88.727 Base-Backbone interact. energy: 0.171 local terms energy: -143.905903 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -310.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.149979 (E_RNA) where: Base-Base interactions energy: -183.595 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.806 local terms energy: -126.748717 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -261.581477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.581477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875948 (E_RNA) where: Base-Base interactions energy: -143.226 where: short stacking energy: -79.023 Base-Backbone interact. energy: -1.689 local terms energy: -116.960572 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -238.634608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.634608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672138 (E_RNA) where: Base-Base interactions energy: -129.645 where: short stacking energy: -54.783 Base-Backbone interact. energy: -1.290 local terms energy: -107.736990 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -577.792359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860377 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.252 local terms energy: -197.628676 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.708 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -550.129631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327648 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.270 local terms energy: -189.769890 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -535.620616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834094 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -159.369 Base-Backbone interact. energy: 0.124 local terms energy: -186.678038 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -49.650 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -444.818293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.818293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.091732 (E_RNA) where: Base-Base interactions energy: -288.680 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.229 local terms energy: -156.182867 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -412.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.126212 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -129.192 Base-Backbone interact. energy: 0.005 local terms energy: -159.892137 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -384.203022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287061 (E_RNA) where: Base-Base interactions energy: -231.373 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.496 local terms energy: -152.417360 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -290.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.898458 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -76.972 Base-Backbone interact. energy: 0.421 local terms energy: -127.566838 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -275.874501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.874501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079240 (E_RNA) where: Base-Base interactions energy: -140.116 where: short stacking energy: -83.289 Base-Backbone interact. energy: -1.316 local terms energy: -134.647235 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -14.785 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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -282.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.033930 (E_RNA) where: Base-Base interactions energy: -161.872 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.537 local terms energy: -119.624364 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -258.221464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.221464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.343953 (E_RNA) where: Base-Base interactions energy: -136.808 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.766 local terms energy: -120.769191 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -568.335594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372709 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.105 local terms energy: -202.202634 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -51.170 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -557.188486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288938 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -161.116 Base-Backbone interact. energy: 0.895 local terms energy: -188.822974 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -533.795810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975585 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.085 local terms energy: -184.040990 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -53.435 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -424.008219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.008219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.240223 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.139 local terms energy: -163.412452 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -34.064 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -397.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.669316 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.749 local terms energy: -152.631712 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -370.974990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.990329 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.631 local terms energy: -148.836119 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -25.315 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -332.759360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.791820 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.682 local terms energy: -134.158335 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -285.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.655278 (E_RNA) where: Base-Base interactions energy: -149.755 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.322 local terms energy: -135.578272 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -246.645477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.645477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647973 (E_RNA) where: Base-Base interactions energy: -119.069 where: short stacking energy: -59.057 Base-Backbone interact. energy: -2.006 local terms energy: -125.572938 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -255.344737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.344737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.615988 (E_RNA) where: Base-Base interactions energy: -134.953 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.522 local terms energy: -120.140872 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -12.355 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -554.229619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279054 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.960 local terms energy: -186.010605 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -540.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456911 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.327 local terms energy: -182.234944 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -525.871983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.984517 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.015 local terms energy: -177.791666 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -416.110891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.110891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.130594 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.486 local terms energy: -154.982400 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -399.514001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524487 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -103.298 Base-Backbone interact. energy: -0.177 local terms energy: -168.920922 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -384.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.636072 (E_RNA) where: Base-Base interactions energy: -227.265 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.481 local terms energy: -156.890299 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -375.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.387248 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -89.897 Base-Backbone interact. energy: 2.505 local terms energy: -158.211874 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -21.337 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -278.023129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.023129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.040426 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.159 local terms energy: -137.501290 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -254.351913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.351913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.590256 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.675 local terms energy: -122.240295 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -245.430540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.430540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.481865 (E_RNA) where: Base-Base interactions energy: -125.906 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.328 local terms energy: -119.247121 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -8.140 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -548.484235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496044 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.284 local terms energy: -187.254882 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -551.720597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849408 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.156 local terms energy: -191.285221 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -540.360564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439069 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -173.420 Base-Backbone interact. energy: 2.605 local terms energy: -176.378228 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -426.096850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.096850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.101610 (E_RNA) where: Base-Base interactions energy: -265.353 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.100 local terms energy: -160.648770 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -399.749158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.749158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851524 (E_RNA) where: Base-Base interactions energy: -235.783 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.437 local terms energy: -162.631831 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -387.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.830923 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.306 local terms energy: -153.686020 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -32.617 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -362.028709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030735 (E_RNA) where: Base-Base interactions energy: -218.396 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.301 local terms energy: -143.334556 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -271.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.109003 (E_RNA) where: Base-Base interactions energy: -150.485 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.588 local terms energy: -121.035897 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -260.611593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.611593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.063717 (E_RNA) where: Base-Base interactions energy: -138.402 where: short stacking energy: -82.183 Base-Backbone interact. energy: -1.596 local terms energy: -121.065165 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -12.887 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: 66 Temperature: 1.350000 Total energy: -244.180984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.180984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217066 (E_RNA) where: Base-Base interactions energy: -132.399 where: short stacking energy: -69.645 Base-Backbone interact. energy: -1.075 local terms energy: -110.743166 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -6.417 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -560.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207954 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.121 local terms energy: -195.235953 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -558.825988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864637 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.286 local terms energy: -187.339928 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -537.455447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.479888 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.648 local terms energy: -184.298787 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -394.572938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721599 (E_RNA) where: Base-Base interactions energy: -235.034 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.547 local terms energy: -159.141027 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -422.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.916842 (E_RNA) where: Base-Base interactions energy: -248.939 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.233 local terms energy: -173.744934 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -390.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555213 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -109.706 Base-Backbone interact. energy: 0.335 local terms energy: -154.839202 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -371.596913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.736955 (E_RNA) where: Base-Base interactions energy: -224.275 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.458 local terms energy: -147.003600 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -279.346220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.441980 (E_RNA) where: Base-Base interactions energy: -164.536 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.537 local terms energy: -114.369293 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -264.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.604957 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -69.202 Base-Backbone interact. energy: 5.798 local terms energy: -109.397803 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -9.858 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -263.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.809026 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.848 local terms energy: -126.445682 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -551.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808892 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.989 local terms energy: -186.666704 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -548.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500171 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.843 local terms energy: -200.693453 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -54.137 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -530.300274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357360 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.435 local terms energy: -178.604013 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -410.389597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.519094 (E_RNA) where: Base-Base interactions energy: -258.052 where: short stacking energy: -109.357 Base-Backbone interact. energy: -1.172 local terms energy: -151.295541 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -378.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.184625 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.129 local terms energy: -153.789038 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -33.659 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -382.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.455113 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.251 local terms energy: -151.652781 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -357.567329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567329 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -103.855 Base-Backbone interact. energy: 1.069 local terms energy: -134.395703 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -260.820646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.820646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.918912 (E_RNA) where: Base-Base interactions energy: -127.722 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.407 local terms energy: -132.789530 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -259.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.737966 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.524 local terms energy: -116.627410 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -262.253363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.253363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.489684 (E_RNA) where: Base-Base interactions energy: -143.318 where: short stacking energy: -62.911 Base-Backbone interact. energy: 1.791 local terms energy: -120.962646 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -573.969467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.969467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076062 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -176.598 Base-Backbone interact. energy: -0.558 local terms energy: -195.592541 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -56.910 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: 69 Temperature: 0.950000 Total energy: -554.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173439 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.269 local terms energy: -190.484557 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -530.782939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853918 (E_RNA) where: Base-Base interactions energy: -345.716 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.118 local terms energy: -185.019545 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -431.322379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.322379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.348115 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.100 local terms energy: -166.565920 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -402.752109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.752109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.133560 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.216 local terms energy: -152.729002 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -34.026 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -397.186454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.186454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242898 (E_RNA) where: Base-Base interactions energy: -229.665 where: short stacking energy: -101.348 Base-Backbone interact. energy: -0.105 local terms energy: -167.472556 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -367.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.346187 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.328 local terms energy: -151.522501 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -272.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213532 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.232 local terms energy: -116.467061 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -277.253862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.253862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406876 (E_RNA) where: Base-Base interactions energy: -150.519 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.817 local terms energy: -126.071425 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -252.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.927568 (E_RNA) where: Base-Base interactions energy: -137.451 where: short stacking energy: -64.128 Base-Backbone interact. energy: 1.559 local terms energy: -117.035779 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -575.974254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002189 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.068 local terms energy: -198.060246 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -553.135443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146207 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.113 local terms energy: -187.775303 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -47.885 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -522.923307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.044137 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.283 local terms energy: -187.365335 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -424.058561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.058561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.148135 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.164 local terms energy: -156.425063 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -32.525 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -391.058305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069168 (E_RNA) where: Base-Base interactions energy: -252.492 where: short stacking energy: -114.172 Base-Backbone interact. energy: 0.020 local terms energy: -138.596688 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -27.059 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -380.606090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.606090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.648988 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -105.951 Base-Backbone interact. energy: 0.169 local terms energy: -148.153719 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -352.161692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.265926 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.331 local terms energy: -135.231630 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -264.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.459244 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.374 local terms energy: -116.380655 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -272.087679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.087679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.116526 (E_RNA) where: Base-Base interactions energy: -153.292 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.024 local terms energy: -118.800886 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -14.155 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -260.721481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854320 (E_RNA) where: Base-Base interactions energy: -134.605 where: short stacking energy: -71.327 Base-Backbone interact. energy: 0.272 local terms energy: -126.521314 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -569.318819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367773 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.063 local terms energy: -207.929004 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -60.264 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -546.368749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510550 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.775 local terms energy: -188.781050 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -526.848292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934182 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.279 local terms energy: -179.465476 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -435.893219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.893219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.056165 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.715 local terms energy: -159.036628 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -395.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.558927 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.441 local terms energy: -155.706559 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -27.844 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -382.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.034361 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -125.371 Base-Backbone interact. energy: 0.035 local terms energy: -136.090121 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -333.714923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.714923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714923 (E_RNA) where: Base-Base interactions energy: -196.140 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.267 local terms energy: -137.307383 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -277.752183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.752183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.855709 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.681 local terms energy: -133.779935 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -272.462612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.743796 (E_RNA) where: Base-Base interactions energy: -142.866 where: short stacking energy: -65.084 Base-Backbone interact. energy: 1.001 local terms energy: -130.878934 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -5.145 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: 71 Temperature: 1.350000 Total energy: -256.732226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.863505 (E_RNA) where: Base-Base interactions energy: -136.893 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.557 local terms energy: -119.413670 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -581.174503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187896 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.107 local terms energy: -206.947663 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -542.557899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599423 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.808 local terms energy: -189.805572 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -539.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.110642 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.747 local terms energy: -179.211666 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -437.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.196300 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -127.191 Base-Backbone interact. energy: -1.498 local terms energy: -164.896703 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -36.696 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -397.530628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.590343 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -113.714 Base-Backbone interact. energy: 0.931 local terms energy: -153.623538 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -397.388169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.389743 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.191 local terms energy: -157.911802 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -323.268075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.268075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.385224 (E_RNA) where: Base-Base interactions energy: -193.579 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.320 local terms energy: -129.486985 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -20.676 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -282.953037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.386714 (E_RNA) where: Base-Base interactions energy: -154.322 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.478 local terms energy: -128.586787 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -16.301 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -253.731344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.731344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826548 (E_RNA) where: Base-Base interactions energy: -125.725 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.247 local terms energy: -127.854738 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -264.538255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.706346 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.808 local terms energy: -117.273047 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -557.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188857 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.517 local terms energy: -197.861109 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -540.831791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835490 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.165 local terms energy: -185.245946 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -541.562932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730189 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.582 local terms energy: -172.315721 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -45.421 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: 73 Temperature: 1.050000 Total energy: -443.218144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.218144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.218144 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.085 local terms energy: -159.177398 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -416.975493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.975493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.153593 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.347 local terms energy: -158.305360 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -396.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165803 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.810 local terms energy: -151.648380 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -329.749726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.749726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778605 (E_RNA) where: Base-Base interactions energy: -198.799 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.132 local terms energy: -130.848094 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -255.505324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.505324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.667037 (E_RNA) where: Base-Base interactions energy: -129.850 where: short stacking energy: -64.918 Base-Backbone interact. energy: 0.658 local terms energy: -126.475347 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -10.544 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -256.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.927399 (E_RNA) where: Base-Base interactions energy: -130.955 where: short stacking energy: -71.971 Base-Backbone interact. energy: 0.409 local terms energy: -126.381012 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -7.877 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -243.394342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.394342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.718729 (E_RNA) where: Base-Base interactions energy: -139.257 where: short stacking energy: -66.861 Base-Backbone interact. energy: 0.164 local terms energy: -104.625678 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -560.892360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904599 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -173.976 Base-Backbone interact. energy: 0.449 local terms energy: -199.287593 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -555.543532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587260 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -168.446 Base-Backbone interact. energy: 2.728 local terms energy: -189.664810 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -546.375098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586509 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.351 local terms energy: -186.256460 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -52.940 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -448.706706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.706706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.985112 (E_RNA) where: Base-Base interactions energy: -274.831 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.222 local terms energy: -173.932265 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -39.972 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -449.267665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.267665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300579 (E_RNA) where: Base-Base interactions energy: -291.773 where: short stacking energy: -120.147 Base-Backbone interact. energy: 1.146 local terms energy: -158.673798 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -31.546 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -374.092557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.092557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.127988 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.380 local terms energy: -152.015169 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -37.747 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -327.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.783038 (E_RNA) where: Base-Base interactions energy: -188.955 where: short stacking energy: -95.228 Base-Backbone interact. energy: 0.369 local terms energy: -139.197205 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -271.960107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.311712 (E_RNA) where: Base-Base interactions energy: -144.881 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.273 local terms energy: -127.157821 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -268.843223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868603 (E_RNA) where: Base-Base interactions energy: -153.056 where: short stacking energy: -65.273 Base-Backbone interact. energy: 2.377 local terms energy: -118.189570 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -242.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.402970 (E_RNA) where: Base-Base interactions energy: -125.096 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.780 local terms energy: -116.527189 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -559.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906086 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -162.357 Base-Backbone interact. energy: 0.575 local terms energy: -203.883910 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -553.337695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611877 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.419 local terms energy: -195.418089 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -48.771 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -550.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790507 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -170.901 Base-Backbone interact. energy: 0.477 local terms energy: -187.735946 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -58.032 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -474.993517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015890 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -143.387 Base-Backbone interact. energy: 2.069 local terms energy: -159.472996 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -444.686262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.686262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.713342 (E_RNA) where: Base-Base interactions energy: -276.039 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.059 local terms energy: -168.615736 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -404.584283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.049152 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.235 local terms energy: -158.551666 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -29.955 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: 75 Temperature: 1.200000 Total energy: -329.591871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.721004 (E_RNA) where: Base-Base interactions energy: -186.360 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.262 local terms energy: -143.098932 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -21.363 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -323.848418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.848418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.257643 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.755 local terms energy: -143.066515 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -19.059 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: 75 Temperature: 1.300000 Total energy: -253.493821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.493821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807097 (E_RNA) where: Base-Base interactions energy: -127.673 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.552 local terms energy: -125.582352 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -14.162 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -238.467420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.467420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.473003 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.308 local terms energy: -116.554217 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -564.547325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554929 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.016 local terms energy: -192.279841 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -541.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302699 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.152 local terms energy: -188.922476 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -552.886180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920358 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.344 local terms energy: -195.415830 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -454.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.450471 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -127.266 Base-Backbone interact. energy: -0.247 local terms energy: -158.488977 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -31.727 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: 76 Temperature: 1.100000 Total energy: -420.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.393639 (E_RNA) where: Base-Base interactions energy: -264.889 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.739 local terms energy: -154.765188 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -387.247348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.247348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818739 (E_RNA) where: Base-Base interactions energy: -222.647 where: short stacking energy: -101.587 Base-Backbone interact. energy: 4.762 local terms energy: -169.933875 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -26.643 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -297.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577218 (E_RNA) where: Base-Base interactions energy: -171.308 where: short stacking energy: -80.580 Base-Backbone interact. energy: -1.433 local terms energy: -124.835791 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -295.904732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.904732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.102299 (E_RNA) where: Base-Base interactions energy: -156.187 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.347 local terms energy: -139.568797 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -262.444511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589409 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.477 local terms energy: -110.956649 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -241.478034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.478034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.636279 (E_RNA) where: Base-Base interactions energy: -131.196 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.188 local terms energy: -110.252835 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -576.671482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778077 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.240 local terms energy: -192.579278 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -58.534 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: 77 Temperature: 0.950000 Total energy: -514.804990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.804990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804990 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -154.805 Base-Backbone interact. energy: 0.748 local terms energy: -183.467792 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -541.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529234 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -162.212 Base-Backbone interact. energy: 0.312 local terms energy: -175.262142 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -52.686 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -488.897171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948892 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.731 local terms energy: -167.611212 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -419.095125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.157283 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.723 local terms energy: -161.192099 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -386.731365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.731365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.731365 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -100.640 Base-Backbone interact. energy: -1.511 local terms energy: -149.673151 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -310.877360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.877360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.877360 (E_RNA) where: Base-Base interactions energy: -181.466 where: short stacking energy: -101.513 Base-Backbone interact. energy: 0.267 local terms energy: -129.677759 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -322.802876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802876 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.554 local terms energy: -119.462331 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -21.119 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -256.249484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.249484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.516548 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -83.836 Base-Backbone interact. energy: -1.129 local terms energy: -113.392836 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -8.855 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -230.751343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.751343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.310719 (E_RNA) where: Base-Base interactions energy: -115.960 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.208 local terms energy: -115.142829 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 0.663 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -559.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440687 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -166.797 Base-Backbone interact. energy: -1.003 local terms energy: -184.360853 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -545.084952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289791 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.346 local terms energy: -186.391131 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -522.853540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.878006 (E_RNA) where: Base-Base interactions energy: -348.605 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.246 local terms energy: -174.027465 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -53.071 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -470.552583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.552583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.560319 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -141.481 Base-Backbone interact. energy: 0.451 local terms energy: -173.330470 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -424.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.456776 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -125.715 Base-Backbone interact. energy: -1.283 local terms energy: -163.655285 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -382.821779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.821779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928717 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.346 local terms energy: -148.331277 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -23.102 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -308.921764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.921764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044280 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -98.903 Base-Backbone interact. energy: 1.461 local terms energy: -129.221378 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -301.129878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.520039 (E_RNA) where: Base-Base interactions energy: -183.813 where: short stacking energy: -87.017 Base-Backbone interact. energy: 0.386 local terms energy: -118.092955 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -12.882 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -275.436293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662905 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -83.562 Base-Backbone interact. energy: 0.620 local terms energy: -120.228434 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -10.630 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -245.663398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.663398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797136 (E_RNA) where: Base-Base interactions energy: -143.442 where: short stacking energy: -76.589 Base-Backbone interact. energy: 0.125 local terms energy: -102.479985 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -12.770 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -562.501175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515604 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.235 local terms energy: -197.292879 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -553.777614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860335 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.298 local terms energy: -192.592617 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -52.754 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -529.999129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041751 (E_RNA) where: Base-Base interactions energy: -350.926 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.020 local terms energy: -179.095437 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -472.082537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.189607 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.832 local terms energy: -168.521292 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.680 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -434.303485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.303485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.323036 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.661 local terms energy: -168.403860 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -383.442906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.442906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.506962 (E_RNA) where: Base-Base interactions energy: -232.956 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.451 local terms energy: -150.099457 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -345.887444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.887444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.911488 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -103.475 Base-Backbone interact. energy: 0.068 local terms energy: -141.112311 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -311.572626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.875643 (E_RNA) where: Base-Base interactions energy: -188.907 where: short stacking energy: -85.209 Base-Backbone interact. energy: -1.596 local terms energy: -121.372344 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -17.888 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -308.411007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.411007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.717384 (E_RNA) where: Base-Base interactions energy: -182.558 where: short stacking energy: -91.111 Base-Backbone interact. energy: -0.034 local terms energy: -126.125024 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -11.059 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -251.471557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.471557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.642562 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -78.005 Base-Backbone interact. energy: 1.884 local terms energy: -102.540168 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -550.329879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349933 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -157.989 Base-Backbone interact. energy: 2.732 local terms energy: -194.946810 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -555.556598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560167 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -160.778 Base-Backbone interact. energy: -2.026 local terms energy: -187.245692 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -507.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874511 (E_RNA) where: Base-Base interactions energy: -339.106 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.488 local terms energy: -168.280290 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -45.776 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -534.779870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226150 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.198 local terms energy: -187.970442 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -49.619 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -433.466024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.466024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.653398 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.163 local terms energy: -171.651628 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -376.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.385617 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.350 local terms energy: -154.568265 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -30.259 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -321.076100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.076100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.123566 (E_RNA) where: Base-Base interactions energy: -186.324 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.707 local terms energy: -134.091947 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -294.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753264 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -83.713 Base-Backbone interact. energy: -1.206 local terms energy: -117.080405 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -294.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849384 (E_RNA) where: Base-Base interactions energy: -165.689 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.426 local terms energy: -128.734128 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -279.017826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.017826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.086935 (E_RNA) where: Base-Base interactions energy: -165.379 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.800 local terms energy: -112.907614 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -11.599 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -583.430597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484879 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.486 local terms energy: -204.209819 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -552.197366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433258 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.399 local terms energy: -183.485375 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -508.232424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.251278 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.170 local terms energy: -179.332867 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -524.040693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133416 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.686 local terms energy: -164.524761 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -51.023 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -409.228214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.228214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.305032 (E_RNA) where: Base-Base interactions energy: -253.273 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.610 local terms energy: -155.421968 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -33.164 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -382.267927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.267927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.276229 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.346 local terms energy: -149.936602 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -309.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.066182 (E_RNA) where: Base-Base interactions energy: -183.693 where: short stacking energy: -88.009 Base-Backbone interact. energy: -1.279 local terms energy: -125.093794 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -21.067 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -301.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.896781 (E_RNA) where: Base-Base interactions energy: -182.097 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.294 local terms energy: -119.505876 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -254.857838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.857838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.010867 (E_RNA) where: Base-Base interactions energy: -157.802 where: short stacking energy: -87.927 Base-Backbone interact. energy: 1.346 local terms energy: -98.554400 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -275.542312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.582765 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -79.702 Base-Backbone interact. energy: 0.671 local terms energy: -120.208650 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -562.608672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845353 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -166.849 Base-Backbone interact. energy: 0.157 local terms energy: -199.561607 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -54.900 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -555.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350385 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -167.195 Base-Backbone interact. energy: 0.181 local terms energy: -178.413900 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.822 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -540.515656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655370 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -168.935 Base-Backbone interact. energy: -1.028 local terms energy: -176.108264 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -490.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593519 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.186 local terms energy: -173.116140 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -402.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783942 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.482 local terms energy: -156.048719 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -31.780 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -393.998743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.998743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.043421 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.371 local terms energy: -153.112035 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -283.203309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.203309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.635745 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -74.042 Base-Backbone interact. energy: 1.048 local terms energy: -117.773714 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -302.752371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.752371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.107237 (E_RNA) where: Base-Base interactions energy: -175.997 where: short stacking energy: -73.446 Base-Backbone interact. energy: 1.904 local terms energy: -129.013877 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -11.200 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -255.956010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.956010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185678 (E_RNA) where: Base-Base interactions energy: -129.731 where: short stacking energy: -72.128 Base-Backbone interact. energy: -0.742 local terms energy: -125.712501 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -10.870 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -242.159938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.159938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.332024 (E_RNA) where: Base-Base interactions energy: -129.568 where: short stacking energy: -64.435 Base-Backbone interact. energy: -1.030 local terms energy: -111.734138 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -12.199 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -578.076470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095722 (E_RNA) where: Base-Base interactions energy: -370.109 where: short stacking energy: -171.435 Base-Backbone interact. energy: 0.716 local terms energy: -208.702643 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -550.539626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585975 (E_RNA) where: Base-Base interactions energy: -362.275 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.389 local terms energy: -187.922465 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -52.759 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: 83 Temperature: 1.000000 Total energy: -537.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681174 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -157.772 Base-Backbone interact. energy: -1.956 local terms energy: -183.910299 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -45.303 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -492.173865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.431682 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.124 local terms energy: -163.468244 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -37.968 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -429.895173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.895173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.173556 (E_RNA) where: Base-Base interactions energy: -277.862 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.179 local terms energy: -152.132989 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -415.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891477 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.570 local terms energy: -153.277746 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -292.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.788385 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -80.567 Base-Backbone interact. energy: 1.133 local terms energy: -135.493406 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -22.085 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -264.995927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.995927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146424 (E_RNA) where: Base-Base interactions energy: -142.784 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.422 local terms energy: -121.941147 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -13.091 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -280.041610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.041610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.044381 (E_RNA) where: Base-Base interactions energy: -178.028 where: short stacking energy: -74.826 Base-Backbone interact. energy: 1.777 local terms energy: -103.794055 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -249.799383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.799383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.020375 (E_RNA) where: Base-Base interactions energy: -137.469 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.804 local terms energy: -111.747587 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -3.727 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -574.602115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603596 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -171.453 Base-Backbone interact. energy: -1.062 local terms energy: -190.458797 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -541.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.103712 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -160.250 Base-Backbone interact. energy: 0.902 local terms energy: -187.467581 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -527.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.742523 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.279 local terms energy: -171.513452 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -494.980330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032746 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -143.364 Base-Backbone interact. energy: 1.386 local terms energy: -176.802755 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -409.221195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.221195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.221195 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.569 local terms energy: -153.178686 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -393.980136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.980136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076902 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.615 local terms energy: -149.691497 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -30.198 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -338.724907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.824939 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.085 local terms energy: -142.415163 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -259.133947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.133947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.548161 (E_RNA) where: Base-Base interactions energy: -129.884 where: short stacking energy: -74.568 Base-Backbone interact. energy: -1.072 local terms energy: -128.592662 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -9.894 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -254.589764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.758319 (E_RNA) where: Base-Base interactions energy: -154.036 where: short stacking energy: -69.251 Base-Backbone interact. energy: -1.250 local terms energy: -99.472605 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -253.881360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.063245 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.270 local terms energy: -119.437237 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -546.599611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673297 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -152.270 Base-Backbone interact. energy: -1.126 local terms energy: -185.625009 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -543.143873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323906 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.083 local terms energy: -188.299554 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -47.669 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -545.472949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578578 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.477 local terms energy: -184.475764 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -52.104 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -477.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.549645 (E_RNA) where: Base-Base interactions energy: -312.076 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.260 local terms energy: -165.213452 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -436.135850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.267949 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.882 local terms energy: -173.997692 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -39.713 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -364.851165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.001686 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.288 local terms energy: -160.075905 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -362.081217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.081217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128008 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -95.976 Base-Backbone interact. energy: 4.136 local terms energy: -145.972311 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -271.401340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.401340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.543242 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.502 local terms energy: -119.352393 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -253.403314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.403314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.439750 (E_RNA) where: Base-Base interactions energy: -130.073 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.240 local terms energy: -123.126291 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -258.511379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.511379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513013 (E_RNA) where: Base-Base interactions energy: -130.256 where: short stacking energy: -72.059 Base-Backbone interact. energy: -0.221 local terms energy: -128.035180 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -561.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555526 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -162.059 Base-Backbone interact. energy: -1.379 local terms energy: -185.017937 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -547.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710190 (E_RNA) where: Base-Base interactions energy: -350.169 where: short stacking energy: -162.165 Base-Backbone interact. energy: 0.223 local terms energy: -197.763947 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -542.789263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894767 (E_RNA) where: Base-Base interactions energy: -348.356 where: short stacking energy: -153.642 Base-Backbone interact. energy: -1.178 local terms energy: -193.361302 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -49.364 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -523.493200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561453 (E_RNA) where: Base-Base interactions energy: -353.086 where: short stacking energy: -152.149 Base-Backbone interact. energy: -1.120 local terms energy: -169.355028 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -412.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.036011 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -127.570 Base-Backbone interact. energy: -1.064 local terms energy: -152.008492 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -390.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.275788 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.966 local terms energy: -149.382277 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -366.087400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.236505 (E_RNA) where: Base-Base interactions energy: -216.319 where: short stacking energy: -106.211 Base-Backbone interact. energy: -1.235 local terms energy: -148.681620 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -29.308 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -280.898302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.898302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.898302 (E_RNA) where: Base-Base interactions energy: -150.873 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.410 local terms energy: -129.614998 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -12.359 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -279.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.047056 (E_RNA) where: Base-Base interactions energy: -152.417 where: short stacking energy: -81.305 Base-Backbone interact. energy: 0.269 local terms energy: -127.898727 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -240.070638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.070638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.124030 (E_RNA) where: Base-Base interactions energy: -137.786 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.069 local terms energy: -102.268391 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -562.180145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253865 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.879 local terms energy: -200.118770 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -55.518 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -560.739061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918325 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.177 local terms energy: -183.332063 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -44.766 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -530.961896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.961896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997129 (E_RNA) where: Base-Base interactions energy: -347.150 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.209 local terms energy: -183.637576 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -523.022533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.022533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.120225 (E_RNA) where: Base-Base interactions energy: -337.918 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.086 local terms energy: -185.116090 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.371 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: 87 Temperature: 1.100000 Total energy: -401.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.100213 (E_RNA) where: Base-Base interactions energy: -240.304 where: short stacking energy: -114.609 Base-Backbone interact. energy: 0.616 local terms energy: -162.412613 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -382.417886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.421357 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.925 local terms energy: -152.844165 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -357.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.802245 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.421 local terms energy: -135.153312 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -21.925 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -313.401766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.401766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665301 (E_RNA) where: Base-Base interactions energy: -177.056 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.768 local terms energy: -135.841393 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -281.784628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.784628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.784628 (E_RNA) where: Base-Base interactions energy: -144.475 where: short stacking energy: -74.655 Base-Backbone interact. energy: 2.135 local terms energy: -139.445407 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -252.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.888178 (E_RNA) where: Base-Base interactions energy: -133.858 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.570 local terms energy: -118.460254 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -570.975464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.234279 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.795 local terms energy: -189.607094 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -555.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.426282 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -159.988 Base-Backbone interact. energy: 0.785 local terms energy: -191.482373 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -549.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058092 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.850 local terms energy: -186.951279 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -56.485 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -500.976825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044167 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -148.728 Base-Backbone interact. energy: 0.022 local terms energy: -175.779272 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -402.166869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.166869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.247234 (E_RNA) where: Base-Base interactions energy: -239.949 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.282 local terms energy: -162.016364 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -384.186078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.186078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.212476 (E_RNA) where: Base-Base interactions energy: -227.773 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.381 local terms energy: -156.058373 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -352.034489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.130939 (E_RNA) where: Base-Base interactions energy: -211.405 where: short stacking energy: -106.955 Base-Backbone interact. energy: -1.023 local terms energy: -139.702501 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -327.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.795904 (E_RNA) where: Base-Base interactions energy: -191.275 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.939 local terms energy: -135.581861 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -20.758 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -240.997888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.195990 (E_RNA) where: Base-Base interactions energy: -127.128 where: short stacking energy: -60.036 Base-Backbone interact. energy: -1.424 local terms energy: -112.643395 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -262.387868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.387868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.477042 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -68.387 Base-Backbone interact. energy: 0.241 local terms energy: -124.489855 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -10.047 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -568.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044690 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.202 local terms energy: -186.638073 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -524.349700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.349700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453048 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -158.300 Base-Backbone interact. energy: -1.152 local terms energy: -191.764510 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.100 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -515.245828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258376 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.053 local terms energy: -181.009590 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -499.251893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343140 (E_RNA) where: Base-Base interactions energy: -325.425 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.217 local terms energy: -173.701144 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.687 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -404.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.242124 (E_RNA) where: Base-Base interactions energy: -265.558 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.348 local terms energy: -138.335682 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -365.502327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.544228 (E_RNA) where: Base-Base interactions energy: -216.688 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.174 local terms energy: -148.681882 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -26.098 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -303.549072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.549072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.594535 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.978 local terms energy: -134.995835 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -255.235924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.321058 (E_RNA) where: Base-Base interactions energy: -140.273 where: short stacking energy: -69.567 Base-Backbone interact. energy: 0.808 local terms energy: -115.855925 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -314.298933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.301979 (E_RNA) where: Base-Base interactions energy: -192.019 where: short stacking energy: -87.247 Base-Backbone interact. energy: 1.463 local terms energy: -123.746483 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -307.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.165548 (E_RNA) where: Base-Base interactions energy: -176.135 where: short stacking energy: -82.053 Base-Backbone interact. energy: 2.846 local terms energy: -133.876092 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -25.499 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -561.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901656 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -165.671 Base-Backbone interact. energy: -1.969 local terms energy: -187.676744 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -557.421575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.421575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469004 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.051 local terms energy: -195.088891 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -55.797 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -510.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006227 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -153.957 Base-Backbone interact. energy: 0.463 local terms energy: -182.784566 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -501.140175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312581 (E_RNA) where: Base-Base interactions energy: -319.947 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.240 local terms energy: -181.126408 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -408.682328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.682328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.172489 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.607 local terms energy: -152.579344 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -377.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962941 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.201 local terms energy: -142.962002 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -24.321 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: 90 Temperature: 1.200000 Total energy: -318.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.582610 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.703 local terms energy: -118.852333 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -252.140969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.140969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.218180 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.643 local terms energy: -106.037370 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -316.100191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.100191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.115966 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -84.218 Base-Backbone interact. energy: 1.240 local terms energy: -123.477005 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -16.550 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -260.052861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.052861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.094412 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.883 local terms energy: -118.763301 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -566.078344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143566 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -168.366 Base-Backbone interact. energy: -2.186 local terms energy: -188.078453 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -558.374915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.374915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.423230 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -171.316 Base-Backbone interact. energy: 0.041 local terms energy: -198.354948 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -522.878247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.878247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.878247 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.796 local terms energy: -182.348280 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -471.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.443417 (E_RNA) where: Base-Base interactions energy: -299.492 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.087 local terms energy: -171.864314 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -444.221105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.324046 (E_RNA) where: Base-Base interactions energy: -270.551 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.123 local terms energy: -173.649311 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -41.363 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -388.919859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.996966 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -131.165 Base-Backbone interact. energy: 0.868 local terms energy: -153.920356 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -352.465160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.465160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579529 (E_RNA) where: Base-Base interactions energy: -209.717 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.685 local terms energy: -142.177331 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -319.891782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.891782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.233447 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -95.329 Base-Backbone interact. energy: 4.322 local terms energy: -132.643009 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -245.126881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.207029 (E_RNA) where: Base-Base interactions energy: -141.249 where: short stacking energy: -74.686 Base-Backbone interact. energy: -1.070 local terms energy: -102.887695 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -243.657326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.657326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.780735 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -73.926 Base-Backbone interact. energy: -1.424 local terms energy: -109.525418 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -571.685900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726563 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.483 local terms energy: -201.829194 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -56.719 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -550.005944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085832 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.078 local terms energy: -199.743987 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -533.287048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292840 (E_RNA) where: Base-Base interactions energy: -345.882 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.690 local terms energy: -186.720681 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -452.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132325 (E_RNA) where: Base-Base interactions energy: -286.141 where: short stacking energy: -129.091 Base-Backbone interact. energy: 0.380 local terms energy: -166.370722 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.893 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: 92 Temperature: 1.100000 Total energy: -409.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.905579 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.526 local terms energy: -150.078554 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -33.595 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -402.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.351233 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.381 local terms energy: -139.637210 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -25.707 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -313.309615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.332555 (E_RNA) where: Base-Base interactions energy: -180.246 where: short stacking energy: -91.279 Base-Backbone interact. energy: -0.073 local terms energy: -133.013082 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -301.865453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.865453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.124393 (E_RNA) where: Base-Base interactions energy: -171.120 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.474 local terms energy: -130.529750 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -16.868 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -250.354054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.354054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.411031 (E_RNA) where: Base-Base interactions energy: -133.628 where: short stacking energy: -58.700 Base-Backbone interact. energy: -1.438 local terms energy: -115.344949 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -248.365986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.365986 (E_RNA) where: Base-Base interactions energy: -136.021 where: short stacking energy: -69.738 Base-Backbone interact. energy: 0.970 local terms energy: -113.314411 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -572.042296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042296 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -167.102 Base-Backbone interact. energy: 0.586 local terms energy: -193.759446 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -551.121700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195673 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.239 local terms energy: -193.473679 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -56.262 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: 93 Temperature: 1.000000 Total energy: -523.574148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.689154 (E_RNA) where: Base-Base interactions energy: -349.443 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.149 local terms energy: -174.096790 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -47.977 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -500.688257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688257 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.496 local terms energy: -182.836874 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -424.566005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.566005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.610405 (E_RNA) where: Base-Base interactions energy: -269.468 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.065 local terms energy: -155.076557 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -375.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526303 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -114.566 Base-Backbone interact. energy: -1.566 local terms energy: -139.252836 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -345.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.490122 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.121 local terms energy: -141.747836 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -356.920545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.920545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.941837 (E_RNA) where: Base-Base interactions energy: -224.237 where: short stacking energy: -109.057 Base-Backbone interact. energy: -0.362 local terms energy: -132.342364 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -278.939923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.939923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.939923 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.366 local terms energy: -113.834846 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -249.890198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.890198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.976051 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.475 local terms energy: -114.828637 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -582.336245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430722 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.146 local terms energy: -197.985344 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -53.131 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: 94 Temperature: 0.950000 Total energy: -545.408796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.545348 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.415 local terms energy: -185.025534 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.821 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -537.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140524 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -168.794 Base-Backbone interact. energy: 0.539 local terms energy: -174.106920 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -478.987836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987836 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.809 local terms energy: -170.489065 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -416.041248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.041248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111560 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -126.890 Base-Backbone interact. energy: 0.360 local terms energy: -163.389602 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -388.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.878111 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -113.017 Base-Backbone interact. energy: 3.212 local terms energy: -158.052995 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -334.089012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.089012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.377840 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.595 local terms energy: -131.345884 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -291.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.387683 (E_RNA) where: Base-Base interactions energy: -157.642 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.505 local terms energy: -133.240588 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -269.881237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.881237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.122059 (E_RNA) where: Base-Base interactions energy: -148.168 where: short stacking energy: -81.917 Base-Backbone interact. energy: -1.764 local terms energy: -120.190277 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -11.633 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -261.213772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.213772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218050 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.871 local terms energy: -119.167732 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -565.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259269 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.454 local terms energy: -195.428910 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -55.442 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -557.045988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077509 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -163.184 Base-Backbone interact. energy: 0.057 local terms energy: -199.020153 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -542.557754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568315 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.374 local terms energy: -176.016126 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.295 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -467.191367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.360938 (E_RNA) where: Base-Base interactions energy: -296.285 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.960 local terms energy: -170.115929 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -496.387806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405280 (E_RNA) where: Base-Base interactions energy: -318.533 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.127 local terms energy: -177.745659 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -384.753068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.753068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.806454 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -109.764 Base-Backbone interact. energy: -1.759 local terms energy: -157.428014 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -26.509 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: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -315.139243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.139243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.218927 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -95.704 Base-Backbone interact. energy: 0.042 local terms energy: -136.287585 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -19.404 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -283.455252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.875788 (E_RNA) where: Base-Base interactions energy: -142.620 where: short stacking energy: -75.256 Base-Backbone interact. energy: -0.786 local terms energy: -140.470158 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -277.481671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.481671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.574426 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.836 local terms energy: -146.438636 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -254.394361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.394361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.013212 (E_RNA) where: Base-Base interactions energy: -143.001 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.723 local terms energy: -111.289051 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -577.980116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980116 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -175.523 Base-Backbone interact. energy: 1.453 local terms energy: -197.263243 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -548.729149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.729149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780189 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -161.594 Base-Backbone interact. energy: -1.532 local terms energy: -189.190991 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -540.080773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.080773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131331 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -169.810 Base-Backbone interact. energy: -1.356 local terms energy: -179.408991 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -493.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.502504 (E_RNA) where: Base-Base interactions energy: -318.795 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.350 local terms energy: -174.357914 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -498.954856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021567 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.545 local terms energy: -170.640686 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -395.737541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.737541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781114 (E_RNA) where: Base-Base interactions energy: -237.589 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.620 local terms energy: -157.571603 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -326.300037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.300037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.350511 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -89.299 Base-Backbone interact. energy: 0.684 local terms energy: -122.556939 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -258.677735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.677735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716042 (E_RNA) where: Base-Base interactions energy: -149.169 where: short stacking energy: -65.355 Base-Backbone interact. energy: -1.379 local terms energy: -108.167411 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -273.170845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.331768 (E_RNA) where: Base-Base interactions energy: -156.497 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.760 local terms energy: -116.074977 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -250.519506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.519506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.646380 (E_RNA) where: Base-Base interactions energy: -131.240 where: short stacking energy: -71.612 Base-Backbone interact. energy: -1.407 local terms energy: -117.999589 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -570.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599813 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -173.989 Base-Backbone interact. energy: 1.658 local terms energy: -192.644473 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -561.297052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368174 (E_RNA) where: Base-Base interactions energy: -371.539 where: short stacking energy: -169.655 Base-Backbone interact. energy: 0.967 local terms energy: -190.796559 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -539.120232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148914 (E_RNA) where: Base-Base interactions energy: -366.287 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.509 local terms energy: -172.353024 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -522.887536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012645 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.205 local terms energy: -179.557814 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.022 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -450.682161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.717349 (E_RNA) where: Base-Base interactions energy: -281.002 where: short stacking energy: -126.934 Base-Backbone interact. energy: -0.389 local terms energy: -169.326037 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -40.166 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -364.762951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.762951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.816066 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.621 local terms energy: -147.217919 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -28.750 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -355.460344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.460344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496333 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.433 local terms energy: -140.041980 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -17.301 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -286.040029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.040029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.094754 (E_RNA) where: Base-Base interactions energy: -176.285 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.426 local terms energy: -109.384337 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -290.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.158145 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.483 local terms energy: -137.885442 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -244.244965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244965 (E_RNA) where: Base-Base interactions energy: -135.899 where: short stacking energy: -70.976 Base-Backbone interact. energy: 0.454 local terms energy: -108.799434 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -583.480452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.480452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558236 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -184.466 Base-Backbone interact. energy: -0.247 local terms energy: -202.802043 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -571.893662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907831 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.826 local terms energy: -194.994426 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.804 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -536.603956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.603956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.679792 (E_RNA) where: Base-Base interactions energy: -353.314 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.571 local terms energy: -182.794376 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -520.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694227 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.208 local terms energy: -174.467120 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -436.246843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.246843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.416090 (E_RNA) where: Base-Base interactions energy: -272.167 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.212 local terms energy: -164.036354 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -357.408035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.408035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.498391 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.149 local terms energy: -132.271258 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -349.563734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.563734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.607442 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.098 local terms energy: -147.749914 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -314.567436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.567436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575911 (E_RNA) where: Base-Base interactions energy: -173.974 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.419 local terms energy: -140.182392 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -258.604571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.604571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.635798 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.640 local terms energy: -121.419789 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -248.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.312306 (E_RNA) where: Base-Base interactions energy: -129.379 where: short stacking energy: -62.097 Base-Backbone interact. energy: -1.144 local terms energy: -117.789121 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -16.650 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -583.625167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625167 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.068 local terms energy: -196.463320 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -542.575233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723268 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -166.809 Base-Backbone interact. energy: 1.758 local terms energy: -198.588838 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -54.996 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -541.835226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840877 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.086 local terms energy: -181.383575 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -535.905743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925419 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.206 local terms energy: -190.761443 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -427.408538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.408538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.487869 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.216 local terms energy: -169.554689 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -35.132 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -363.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796243 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.191 local terms energy: -147.270783 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -388.556589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797460 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.540 local terms energy: -139.403336 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -22.160 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -257.750739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.750739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.910845 (E_RNA) where: Base-Base interactions energy: -121.077 where: short stacking energy: -61.017 Base-Backbone interact. energy: -1.373 local terms energy: -135.460504 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -10.955 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -313.068333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.180257 (E_RNA) where: Base-Base interactions energy: -184.957 where: short stacking energy: -89.633 Base-Backbone interact. energy: 3.036 local terms energy: -131.259307 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -269.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948626 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.303 local terms energy: -116.354851 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -580.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802168 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -178.026 Base-Backbone interact. energy: 1.939 local terms energy: -200.600638 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -543.423671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423671 (E_RNA) where: Base-Base interactions energy: -350.626 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.502 local terms energy: -192.296127 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -542.694866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803615 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.028 local terms energy: -187.162431 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -518.253654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270375 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.128 local terms energy: -179.736540 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -422.845795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.845795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105739 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.143 local terms energy: -162.128305 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -372.976634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101711 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -110.797 Base-Backbone interact. energy: 0.287 local terms energy: -149.477538 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -23.775 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -415.863064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.863064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.911834 (E_RNA) where: Base-Base interactions energy: -258.752 where: short stacking energy: -117.197 Base-Backbone interact. energy: -1.330 local terms energy: -155.829453 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -300.428156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.428156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.428156 (E_RNA) where: Base-Base interactions energy: -174.128 where: short stacking energy: -79.704 Base-Backbone interact. energy: -1.118 local terms energy: -125.181799 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -17.762 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -264.467592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.467592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.664107 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -72.925 Base-Backbone interact. energy: 0.441 local terms energy: -108.692002 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: 0.248 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: 100 Temperature: 1.350000 Total energy: -304.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.516991 (E_RNA) where: Base-Base interactions energy: -181.716 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.829 local terms energy: -121.971466 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -15.418 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -586.515233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688209 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.267 local terms energy: -200.182281 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -59.185 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -564.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387379 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.227 local terms energy: -191.463593 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -553.978567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.067889 (E_RNA) where: Base-Base interactions energy: -355.380 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.984 local terms energy: -197.704127 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -56.958 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -516.575780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648741 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.104 local terms energy: -188.960863 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -436.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.243687 (E_RNA) where: Base-Base interactions energy: -275.250 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.198 local terms energy: -160.795527 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.306 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -409.314912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.314912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.326411 (E_RNA) where: Base-Base interactions energy: -266.766 where: short stacking energy: -123.488 Base-Backbone interact. energy: 1.111 local terms energy: -143.671382 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -38.184 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -361.088953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.088953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138510 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -109.262 Base-Backbone interact. energy: 0.242 local terms energy: -150.139940 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -290.172656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.172656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237692 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.231 local terms energy: -133.997630 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -260.624971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.624971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.633947 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.185 local terms energy: -120.284114 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -7.778 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -291.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.738736 (E_RNA) where: Base-Base interactions energy: -173.286 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.508 local terms energy: -117.944473 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -580.533153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.553054 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.147 local terms energy: -205.019525 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -548.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612201 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -165.689 Base-Backbone interact. energy: 0.124 local terms energy: -189.524765 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -537.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.618546 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.387 local terms energy: -183.890528 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -537.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026285 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.918 local terms energy: -179.488421 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -53.126 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -423.260672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.260672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261940 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.270 local terms energy: -175.803090 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -448.305821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.326546 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.110 local terms energy: -163.667842 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -349.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.761034 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -95.597 Base-Backbone interact. energy: -0.344 local terms energy: -125.562167 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -288.730090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.730090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.808448 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -76.625 Base-Backbone interact. energy: -1.519 local terms energy: -133.577593 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -270.337046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.337046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.598710 (E_RNA) where: Base-Base interactions energy: -140.396 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.361 local terms energy: -129.842098 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -269.797847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.834860 (E_RNA) where: Base-Base interactions energy: -159.409 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.738 local terms energy: -109.687350 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -573.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509410 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.196 local terms energy: -187.794829 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -538.220387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220387 (E_RNA) where: Base-Base interactions energy: -346.884 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.190 local terms energy: -191.146864 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -512.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.092340 (E_RNA) where: Base-Base interactions energy: -344.138 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.216 local terms energy: -167.738640 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -505.839235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983312 (E_RNA) where: Base-Base interactions energy: -337.283 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.255 local terms energy: -168.445057 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -44.068 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -388.708855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775306 (E_RNA) where: Base-Base interactions energy: -235.195 where: short stacking energy: -111.343 Base-Backbone interact. energy: 0.965 local terms energy: -154.544955 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -467.561908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.570348 (E_RNA) where: Base-Base interactions energy: -305.257 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.467 local terms energy: -161.846322 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -376.684368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772210 (E_RNA) where: Base-Base interactions energy: -229.317 where: short stacking energy: -105.709 Base-Backbone interact. energy: 2.274 local terms energy: -149.728641 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -315.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263784 (E_RNA) where: Base-Base interactions energy: -193.064 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.865 local terms energy: -121.334009 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -269.907114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.173074 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.389 local terms energy: -120.059768 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -16.126 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -241.776450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.953829 (E_RNA) where: Base-Base interactions energy: -120.657 where: short stacking energy: -57.870 Base-Backbone interact. energy: -0.426 local terms energy: -120.870269 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -579.406488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547740 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.090 local terms energy: -198.635951 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -58.112 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -538.020650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114464 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.041 local terms energy: -183.428790 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -47.277 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -528.398525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442311 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.451 local terms energy: -177.183149 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -523.062699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.062699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251748 (E_RNA) where: Base-Base interactions energy: -344.665 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.311 local terms energy: -178.276175 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -464.150958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.317985 (E_RNA) where: Base-Base interactions energy: -298.175 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.012 local terms energy: -166.131504 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -379.289367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.763293 (E_RNA) where: Base-Base interactions energy: -238.113 where: short stacking energy: -114.572 Base-Backbone interact. energy: -1.607 local terms energy: -140.043452 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -381.020384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.204444 (E_RNA) where: Base-Base interactions energy: -224.437 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.747 local terms energy: -156.021301 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -292.452214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.452214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.664547 (E_RNA) where: Base-Base interactions energy: -176.036 where: short stacking energy: -90.765 Base-Backbone interact. energy: 0.221 local terms energy: -116.850210 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -258.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.679693 (E_RNA) where: Base-Base interactions energy: -147.365 where: short stacking energy: -63.880 Base-Backbone interact. energy: 1.067 local terms energy: -112.381683 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -260.716249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.735406 (E_RNA) where: Base-Base interactions energy: -148.203 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.020 local terms energy: -112.511705 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -581.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701915 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.209 local terms energy: -194.434724 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -546.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246901 (E_RNA) where: Base-Base interactions energy: -366.223 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.076 local terms energy: -179.948088 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -521.434867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.528518 (E_RNA) where: Base-Base interactions energy: -348.346 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.131 local terms energy: -173.051851 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -40.769 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -535.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204611 (E_RNA) where: Base-Base interactions energy: -351.823 where: short stacking energy: -160.723 Base-Backbone interact. energy: 0.271 local terms energy: -183.653029 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.774 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -456.631776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.631776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.745119 (E_RNA) where: Base-Base interactions energy: -298.792 where: short stacking energy: -136.719 Base-Backbone interact. energy: -0.040 local terms energy: -157.913726 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.087 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -402.554301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.554301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.651168 (E_RNA) where: Base-Base interactions energy: -251.730 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.445 local terms energy: -150.476120 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -23.859 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -371.403249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.403249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.443445 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.257 local terms energy: -144.778379 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -265.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.210719 (E_RNA) where: Base-Base interactions energy: -148.068 where: short stacking energy: -70.694 Base-Backbone interact. energy: -1.540 local terms energy: -115.603069 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -280.777918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.777918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109195 (E_RNA) where: Base-Base interactions energy: -161.333 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.863 local terms energy: -118.913615 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -242.886917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.886917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.890509 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.253 local terms energy: -112.093484 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -576.936569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.985185 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.360 local terms energy: -197.985523 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -57.692 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: 106 Temperature: 0.950000 Total energy: -552.456765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478079 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -164.775 Base-Backbone interact. energy: 0.387 local terms energy: -193.359199 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -539.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677202 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.926 local terms energy: -193.090985 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -50.465 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -509.430921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.430921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.762776 (E_RNA) where: Base-Base interactions energy: -327.781 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.952 local terms energy: -181.029584 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -41.876 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -436.179840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.179840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.339433 (E_RNA) where: Base-Base interactions energy: -279.824 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.401 local terms energy: -156.114119 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -447.551593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.575496 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.125 local terms energy: -160.413731 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -371.830538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.830538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.830538 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.399 local terms energy: -150.285371 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -270.796855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.796855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.819073 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.474 local terms energy: -117.386700 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -274.884186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.884186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884186 (E_RNA) where: Base-Base interactions energy: -157.213 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.428 local terms energy: -117.243633 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -253.316321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.316321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.316321 (E_RNA) where: Base-Base interactions energy: -132.591 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.369 local terms energy: -120.356686 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -586.482621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686699 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -187.387 Base-Backbone interact. energy: -0.013 local terms energy: -199.809034 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -562.433860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463690 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.171 local terms energy: -191.275061 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -529.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739120 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.922 local terms energy: -179.653876 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -527.577805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703179 (E_RNA) where: Base-Base interactions energy: -346.680 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.182 local terms energy: -180.841678 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -417.913350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.913350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921444 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.153 local terms energy: -170.265578 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -383.416027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438213 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.378 local terms energy: -137.157665 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -366.647501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.647501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712419 (E_RNA) where: Base-Base interactions energy: -224.405 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.151 local terms energy: -142.156683 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -26.693 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -302.630634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.630634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716010 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.263 local terms energy: -132.271916 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -257.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071641 (E_RNA) where: Base-Base interactions energy: -147.647 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.176 local terms energy: -110.249144 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -260.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784670 (E_RNA) where: Base-Base interactions energy: -159.296 where: short stacking energy: -70.166 Base-Backbone interact. energy: -0.486 local terms energy: -101.002752 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -3.256 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: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.261849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309868 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.521 local terms energy: -202.844252 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -559.818418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915574 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.207 local terms energy: -187.258611 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -53.728 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -508.728333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770817 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.658 local terms energy: -178.803010 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -508.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285843 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -156.370 Base-Backbone interact. energy: 0.853 local terms energy: -175.015255 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.107 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -400.129577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153900 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -113.660 Base-Backbone interact. energy: 0.064 local terms energy: -163.456202 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -29.734 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -412.552404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.552404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.636558 (E_RNA) where: Base-Base interactions energy: -255.341 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.024 local terms energy: -157.271002 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -351.920358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920358 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -110.073 Base-Backbone interact. energy: -0.755 local terms energy: -135.425109 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -350.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182349 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.084 local terms energy: -137.975171 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -266.562745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.562745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573617 (E_RNA) where: Base-Base interactions energy: -154.564 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.378 local terms energy: -111.631222 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -11.675 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -257.045253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.045253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.142783 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -72.200 Base-Backbone interact. energy: -1.110 local terms energy: -111.509712 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -11.703 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -582.981556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065591 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.189 local terms energy: -202.923870 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -553.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828242 (E_RNA) where: Base-Base interactions energy: -365.067 where: short stacking energy: -179.446 Base-Backbone interact. energy: 0.299 local terms energy: -189.059900 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -54.438 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -540.180127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180127 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.083 local terms energy: -189.748799 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -511.115154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.115154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166617 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.313 local terms energy: -171.037344 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -407.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.421884 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.124 local terms energy: -162.774394 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -35.173 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -395.616994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.616994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745858 (E_RNA) where: Base-Base interactions energy: -248.774 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.244 local terms energy: -146.728299 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -306.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024527 (E_RNA) where: Base-Base interactions energy: -173.333 where: short stacking energy: -86.893 Base-Backbone interact. energy: 3.526 local terms energy: -137.217009 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -14.245 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -338.199889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.199889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333438 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.268 local terms energy: -131.468372 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -24.337 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -251.787509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.787509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.278388 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -70.910 Base-Backbone interact. energy: 0.670 local terms energy: -115.714448 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -6.600 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -263.091840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.375371 (E_RNA) where: Base-Base interactions energy: -146.214 where: short stacking energy: -72.980 Base-Backbone interact. energy: 1.607 local terms energy: -118.768351 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -7.665 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: 110 Temperature: 0.900000 Total energy: -587.063526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110347 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.178 local terms energy: -206.095520 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -58.813 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -557.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.199377 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.226 local terms energy: -188.147753 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -557.174718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205507 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.105 local terms energy: -200.403531 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -55.702 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -513.487382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510510 (E_RNA) where: Base-Base interactions energy: -337.179 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.418 local terms energy: -175.913554 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -399.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.827393 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.181 local terms energy: -150.548655 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -373.483010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.483010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628652 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -105.316 Base-Backbone interact. energy: -0.616 local terms energy: -151.541426 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -343.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.644049 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -96.426 Base-Backbone interact. energy: 0.408 local terms energy: -141.026348 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -19.297 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -323.029918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.029918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.238641 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -94.881 Base-Backbone interact. energy: -1.446 local terms energy: -122.915832 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -16.438 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -263.079152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.079152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.201573 (E_RNA) where: Base-Base interactions energy: -143.452 where: short stacking energy: -78.207 Base-Backbone interact. energy: 1.100 local terms energy: -120.849338 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -259.136644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.136644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191079 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -68.612 Base-Backbone interact. energy: 0.073 local terms energy: -111.358046 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -5.034 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -583.987946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067606 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -184.750 Base-Backbone interact. energy: 0.028 local terms energy: -195.362429 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -563.533248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662013 (E_RNA) where: Base-Base interactions energy: -378.459 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.952 local terms energy: -184.250435 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -537.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543444 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -150.725 Base-Backbone interact. energy: 0.221 local terms energy: -182.223264 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -505.952826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.960933 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.543 local terms energy: -172.463590 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -378.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773725 (E_RNA) where: Base-Base interactions energy: -226.683 where: short stacking energy: -120.168 Base-Backbone interact. energy: -1.009 local terms energy: -151.081368 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -384.777482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798488 (E_RNA) where: Base-Base interactions energy: -231.309 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.165 local terms energy: -153.324258 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -338.564268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.564268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.759296 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -98.034 Base-Backbone interact. energy: 0.891 local terms energy: -135.698548 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -259.886296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.886296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.124896 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -67.755 Base-Backbone interact. energy: 0.967 local terms energy: -119.056813 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -257.180022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525222 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -67.780 Base-Backbone interact. energy: 0.531 local terms energy: -122.943519 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -9.141 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -259.065814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.113831 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.305 local terms energy: -124.351419 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.197070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248736 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.003 local terms energy: -194.376077 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -58.851 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -568.380243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438931 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -182.596 Base-Backbone interact. energy: 0.411 local terms energy: -182.081322 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -53.900 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -545.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605815 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.910 local terms energy: -184.672767 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -538.396937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.429280 (E_RNA) where: Base-Base interactions energy: -351.390 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.159 local terms energy: -186.879745 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -416.088979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.088979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.088979 (E_RNA) where: Base-Base interactions energy: -271.657 where: short stacking energy: -128.205 Base-Backbone interact. energy: 0.533 local terms energy: -144.965317 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -374.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.303176 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -89.486 Base-Backbone interact. energy: -1.770 local terms energy: -146.549885 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -345.886505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.886505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947968 (E_RNA) where: Base-Base interactions energy: -198.164 where: short stacking energy: -92.811 Base-Backbone interact. energy: 0.202 local terms energy: -147.986300 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -281.582767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.582767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.621600 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.102 local terms energy: -128.651444 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -8.975 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -266.848721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.848721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.949099 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -79.184 Base-Backbone interact. energy: -1.435 local terms energy: -116.673330 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -245.082968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.082968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.169958 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.026 local terms energy: -101.895308 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -562.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618512 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -157.478 Base-Backbone interact. energy: 1.411 local terms energy: -186.821790 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -44.492 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -553.461708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461708 (E_RNA) where: Base-Base interactions energy: -356.634 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.995 local terms energy: -195.833038 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -513.734725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.770773 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.686 local terms energy: -173.480605 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -525.150262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.150262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150262 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.490 local terms energy: -187.237052 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -408.142896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.142896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.238119 (E_RNA) where: Base-Base interactions energy: -256.231 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.258 local terms energy: -151.749325 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -392.791414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.791414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892834 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -113.644 Base-Backbone interact. energy: 0.163 local terms energy: -145.544257 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -361.797897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.797897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.837402 (E_RNA) where: Base-Base interactions energy: -214.506 where: short stacking energy: -107.499 Base-Backbone interact. energy: 1.295 local terms energy: -148.627102 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -288.225255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.225255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.322111 (E_RNA) where: Base-Base interactions energy: -166.061 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.191 local terms energy: -122.069631 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -288.805720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.805720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.832180 (E_RNA) where: Base-Base interactions energy: -164.021 where: short stacking energy: -76.510 Base-Backbone interact. energy: -1.036 local terms energy: -123.774393 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -255.104272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.104272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.276985 (E_RNA) where: Base-Base interactions energy: -146.737 where: short stacking energy: -74.599 Base-Backbone interact. energy: 1.848 local terms energy: -110.388797 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.416479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463662 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -172.873 Base-Backbone interact. energy: 0.440 local terms energy: -190.368196 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -52.987 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -556.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712193 (E_RNA) where: Base-Base interactions energy: -361.041 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.014 local terms energy: -195.657156 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -536.381300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517737 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.829 local terms energy: -179.089708 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -487.710060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.710060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796499 (E_RNA) where: Base-Base interactions energy: -307.326 where: short stacking energy: -139.804 Base-Backbone interact. energy: -1.266 local terms energy: -179.204056 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -392.017211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.017211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.227361 (E_RNA) where: Base-Base interactions energy: -236.496 where: short stacking energy: -112.731 Base-Backbone interact. energy: 0.503 local terms energy: -156.234986 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -28.704 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -402.857806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.857806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.871892 (E_RNA) where: Base-Base interactions energy: -236.715 where: short stacking energy: -101.999 Base-Backbone interact. energy: 1.137 local terms energy: -167.294149 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -34.524 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -367.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461264 (E_RNA) where: Base-Base interactions energy: -234.034 where: short stacking energy: -114.481 Base-Backbone interact. energy: 0.184 local terms energy: -133.610926 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -285.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.588575 (E_RNA) where: Base-Base interactions energy: -156.455 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.565 local terms energy: -128.569072 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -13.550 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -323.390048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.390048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426407 (E_RNA) where: Base-Base interactions energy: -186.608 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.788 local terms energy: -136.030812 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -265.041586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204865 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.839 local terms energy: -123.212590 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -571.059016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059016 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.100 local terms energy: -198.905507 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -548.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754503 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.163 local terms energy: -185.141424 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -548.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754449 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.063 local terms energy: -190.357400 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -524.610302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725590 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.028 local terms energy: -170.825076 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.349 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -391.256590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.426955 (E_RNA) where: Base-Base interactions energy: -226.525 where: short stacking energy: -121.278 Base-Backbone interact. energy: 1.194 local terms energy: -166.095702 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -31.374 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -393.048517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240702 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -101.043 Base-Backbone interact. energy: -1.013 local terms energy: -162.682456 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -396.732897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.892763 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -114.759 Base-Backbone interact. energy: -1.060 local terms energy: -143.783614 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -308.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805029 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -76.470 Base-Backbone interact. energy: -2.472 local terms energy: -129.773084 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -253.148675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.148675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.343601 (E_RNA) where: Base-Base interactions energy: -143.874 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.598 local terms energy: -108.871298 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -292.431402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.431402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484583 (E_RNA) where: Base-Base interactions energy: -168.709 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.587 local terms energy: -123.187807 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -573.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209694 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -185.164 Base-Backbone interact. energy: -0.094 local terms energy: -193.891135 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -55.050 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -544.730121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788157 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.178 local terms energy: -175.057657 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -562.170175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226249 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.019 local terms energy: -199.435378 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -518.529856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553381 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.077 local terms energy: -170.658372 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -45.263 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -384.071361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100023 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.121 local terms energy: -146.462584 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -27.363 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -389.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035700 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.135 local terms energy: -163.829285 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -384.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.208198 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.585 local terms energy: -150.178633 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.012 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -312.792536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.810290 (E_RNA) where: Base-Base interactions energy: -177.687 where: short stacking energy: -85.983 Base-Backbone interact. energy: 3.002 local terms energy: -138.125714 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -295.921478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.921478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.004051 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.340 local terms energy: -141.047138 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -258.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.490150 (E_RNA) where: Base-Base interactions energy: -142.966 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.514 local terms energy: -115.010057 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -567.794993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811351 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.303 local terms energy: -191.269893 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -51.673 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: 117 Temperature: 0.950000 Total energy: -562.556557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719788 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.891 local terms energy: -201.562281 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -57.439 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -545.298853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.298853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308777 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.288 local terms energy: -184.267867 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -519.978324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.081080 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -158.545 Base-Backbone interact. energy: -1.122 local terms energy: -171.497860 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -50.215 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -353.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.730863 (E_RNA) where: Base-Base interactions energy: -204.917 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.214 local terms energy: -148.600421 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -395.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503052 (E_RNA) where: Base-Base interactions energy: -251.997 where: short stacking energy: -124.129 Base-Backbone interact. energy: 0.496 local terms energy: -144.002572 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -29.313 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -363.255160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.255160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374931 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -111.615 Base-Backbone interact. energy: 1.386 local terms energy: -139.925730 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -335.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.183749 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.463 local terms energy: -150.218780 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -286.885674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.885674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.986291 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -85.164 Base-Backbone interact. energy: -1.033 local terms energy: -135.903214 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -245.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.561596 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -59.653 Base-Backbone interact. energy: -1.983 local terms energy: -116.620071 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -7.451 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -567.864482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868675 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -167.420 Base-Backbone interact. energy: 0.815 local terms energy: -201.169234 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -550.589879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661480 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.087 local terms energy: -196.222670 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -49.577 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: 118 Temperature: 1.000000 Total energy: -521.822071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919035 (E_RNA) where: Base-Base interactions energy: -339.188 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.440 local terms energy: -182.291326 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -517.870399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.897622 (E_RNA) where: Base-Base interactions energy: -335.278 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.353 local terms energy: -182.266412 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -385.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.084870 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -111.573 Base-Backbone interact. energy: 0.489 local terms energy: -150.759505 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -22.283 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -354.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321305 (E_RNA) where: Base-Base interactions energy: -198.215 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.653 local terms energy: -155.452732 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -20.827 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -292.325055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.325055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.404094 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.246 local terms energy: -136.421065 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -337.955784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.102512 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -117.271 Base-Backbone interact. energy: 1.579 local terms energy: -135.876205 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -28.728 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -271.512056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.658990 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -72.993 Base-Backbone interact. energy: 1.092 local terms energy: -124.469084 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -13.859 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -262.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.520668 (E_RNA) where: Base-Base interactions energy: -137.218 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.870 local terms energy: -124.432443 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.857650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890500 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -172.870 Base-Backbone interact. energy: 0.445 local terms energy: -194.745495 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -558.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107752 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.379 local terms energy: -191.175226 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -534.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.792364 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.136 local terms energy: -189.252879 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -518.296074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362934 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.812 local terms energy: -174.580305 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.682 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -381.744716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744716 (E_RNA) where: Base-Base interactions energy: -251.134 where: short stacking energy: -101.200 Base-Backbone interact. energy: -1.457 local terms energy: -129.154408 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -374.780773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.936576 (E_RNA) where: Base-Base interactions energy: -227.922 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.602 local terms energy: -146.411913 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -322.041772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.041772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.328714 (E_RNA) where: Base-Base interactions energy: -184.709 where: short stacking energy: -102.477 Base-Backbone interact. energy: -1.867 local terms energy: -135.753152 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -31.101 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -309.610624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.610624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.678194 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.594 local terms energy: -128.643464 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -310.926262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.128118 (E_RNA) where: Base-Base interactions energy: -182.864 where: short stacking energy: -97.114 Base-Backbone interact. energy: 0.167 local terms energy: -128.431379 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -18.959 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -240.730282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.730282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.735322 (E_RNA) where: Base-Base interactions energy: -130.195 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.199 local terms energy: -110.341494 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -11.307 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: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -582.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385178 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.341 local terms energy: -209.795004 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -557.241942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241942 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -176.962 Base-Backbone interact. energy: 0.295 local terms energy: -190.127848 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -503.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498156 (E_RNA) where: Base-Base interactions energy: -310.483 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.723 local terms energy: -192.292704 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -517.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539406 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.639 local terms energy: -171.962948 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -38.542 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -426.543253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686762 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.047 local terms energy: -153.793710 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -30.365 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -352.649784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.649784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.651369 (E_RNA) where: Base-Base interactions energy: -202.670 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.978 local terms energy: -149.002996 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -311.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181087 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -91.516 Base-Backbone interact. energy: -3.047 local terms energy: -137.349574 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -298.208177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.227946 (E_RNA) where: Base-Base interactions energy: -177.945 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.019 local terms energy: -120.263998 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -292.300675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.300675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.345612 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -74.684 Base-Backbone interact. energy: 1.805 local terms energy: -129.993223 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -15.957 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -241.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646443 (E_RNA) where: Base-Base interactions energy: -127.426 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.348 local terms energy: -113.872950 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -558.165295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.165295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304554 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.042 local terms energy: -185.845235 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.010 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -562.228637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365935 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.573 local terms energy: -201.450942 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -55.900 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -502.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272540 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.267 local terms energy: -174.391504 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -529.529038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530226 (E_RNA) where: Base-Base interactions energy: -347.007 where: short stacking energy: -150.260 Base-Backbone interact. energy: 0.137 local terms energy: -182.660631 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -420.037014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.037014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134926 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.534 local terms energy: -147.730291 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -33.512 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -365.981745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.981745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991645 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -99.157 Base-Backbone interact. energy: -2.001 local terms energy: -140.234972 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -319.112983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.230024 (E_RNA) where: Base-Base interactions energy: -185.991 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.600 local terms energy: -132.639449 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -12.412 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -271.786521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.857853 (E_RNA) where: Base-Base interactions energy: -142.672 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.407 local terms energy: -128.779052 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -284.080181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.099848 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.346 local terms energy: -119.666085 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -236.700886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.929923 (E_RNA) where: Base-Base interactions energy: -120.794 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.719 local terms energy: -115.417145 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -563.782798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782798 (E_RNA) where: Base-Base interactions energy: -362.143 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.297 local terms energy: -201.342002 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -538.827894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827894 (E_RNA) where: Base-Base interactions energy: -365.541 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.746 local terms energy: -172.540163 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -540.966867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.966867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966867 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -155.901 Base-Backbone interact. energy: 0.039 local terms energy: -193.238015 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -490.444847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.444847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.554450 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.161 local terms energy: -165.951045 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -414.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.190174 (E_RNA) where: Base-Base interactions energy: -246.481 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.450 local terms energy: -167.258614 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -395.150307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.150307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.301198 (E_RNA) where: Base-Base interactions energy: -235.036 where: short stacking energy: -116.887 Base-Backbone interact. energy: 0.061 local terms energy: -160.326658 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -331.011009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155648 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -87.977 Base-Backbone interact. energy: 3.373 local terms energy: -131.070165 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -11.832 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -317.386385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422114 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.768 local terms energy: -140.275526 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -259.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.382866 (E_RNA) where: Base-Base interactions energy: -148.768 where: short stacking energy: -75.423 Base-Backbone interact. energy: 2.030 local terms energy: -112.645081 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -1.766 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -237.828132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.828132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.957333 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -71.519 Base-Backbone interact. energy: 3.592 local terms energy: -98.789635 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -566.918624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045874 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.725 local terms energy: -192.319103 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -559.507508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520582 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.043 local terms energy: -182.369361 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -520.368011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394743 (E_RNA) where: Base-Base interactions energy: -344.698 where: short stacking energy: -151.717 Base-Backbone interact. energy: 0.426 local terms energy: -176.122865 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -42.779 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -512.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567049 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.928 local terms energy: -187.943059 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -398.079558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.079558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.129010 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -108.185 Base-Backbone interact. energy: 0.863 local terms energy: -165.403352 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -37.574 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -368.677859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.001886 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -110.405 Base-Backbone interact. energy: 0.388 local terms energy: -148.507142 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -25.797 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -358.610193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.610193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655137 (E_RNA) where: Base-Base interactions energy: -221.348 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.353 local terms energy: -136.954261 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -306.628106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.628106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.836466 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.929 local terms energy: -131.697592 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -20.049 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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -295.886796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.225584 (E_RNA) where: Base-Base interactions energy: -183.372 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.495 local terms energy: -112.358074 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -237.729683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.729683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.766917 (E_RNA) where: Base-Base interactions energy: -131.219 where: short stacking energy: -63.252 Base-Backbone interact. energy: 1.050 local terms energy: -107.597805 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -583.617818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696219 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -177.644 Base-Backbone interact. energy: -0.114 local terms energy: -198.008318 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -552.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417222 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.688 local terms energy: -188.886565 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -548.014675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248951 (E_RNA) where: Base-Base interactions energy: -357.210 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.035 local terms energy: -191.003784 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -58.036 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -486.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301507 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.539 local terms energy: -165.761441 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -432.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822297 (E_RNA) where: Base-Base interactions energy: -270.344 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.362 local terms energy: -162.116233 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -373.626841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672144 (E_RNA) where: Base-Base interactions energy: -218.195 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.176 local terms energy: -155.301702 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -312.068001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.183836 (E_RNA) where: Base-Base interactions energy: -168.079 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.337 local terms energy: -143.767654 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -16.258 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: 124 Temperature: 1.250000 Total energy: -298.098393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.098393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.098393 (E_RNA) where: Base-Base interactions energy: -159.955 where: short stacking energy: -88.514 Base-Backbone interact. energy: -0.263 local terms energy: -137.879890 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -18.142 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: 124 Temperature: 1.300000 Total energy: -281.561607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597363 (E_RNA) where: Base-Base interactions energy: -154.759 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.239 local terms energy: -126.599418 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -247.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.059069 (E_RNA) where: Base-Base interactions energy: -134.347 where: short stacking energy: -68.940 Base-Backbone interact. energy: -1.258 local terms energy: -112.454056 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -10.379 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -574.217800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308764 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -177.232 Base-Backbone interact. energy: -0.301 local terms energy: -201.262680 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -554.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117913 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.633 local terms energy: -188.416913 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -55.740 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -533.469492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.547405 (E_RNA) where: Base-Base interactions energy: -346.469 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.229 local terms energy: -186.849593 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -502.442727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503155 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.302 local terms energy: -170.415599 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -427.751187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763551 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -134.914 Base-Backbone interact. energy: -3.777 local terms energy: -161.246808 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -33.725 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -337.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.020530 (E_RNA) where: Base-Base interactions energy: -202.953 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.292 local terms energy: -134.774834 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -358.304396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.304396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355953 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.128 local terms energy: -140.604331 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -341.289445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.289445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.374827 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.179 local terms energy: -124.755111 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -237.317218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375055 (E_RNA) where: Base-Base interactions energy: -123.251 where: short stacking energy: -56.569 Base-Backbone interact. energy: 3.445 local terms energy: -117.568772 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -264.272593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.272593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.287203 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.495 local terms energy: -93.060474 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -568.527658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531110 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.563 local terms energy: -183.895231 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -570.435637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463754 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -192.920 Base-Backbone interact. energy: -0.740 local terms energy: -186.974524 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -526.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.759497 (E_RNA) where: Base-Base interactions energy: -339.252 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.241 local terms energy: -187.266900 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -45.688 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: 126 Temperature: 1.050000 Total energy: -472.013860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.013860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.013860 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -136.817 Base-Backbone interact. energy: -1.440 local terms energy: -162.116785 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -403.589612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757328 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.173 local terms energy: -167.877658 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -349.652011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693203 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -96.998 Base-Backbone interact. energy: 1.895 local terms energy: -139.910082 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -24.479 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -365.728937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.728937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.728937 (E_RNA) where: Base-Base interactions energy: -220.905 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.244 local terms energy: -144.579904 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -351.323000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.343615 (E_RNA) where: Base-Base interactions energy: -234.149 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.396 local terms energy: -116.797808 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -279.974190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.974190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.261271 (E_RNA) where: Base-Base interactions energy: -155.144 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.449 local terms energy: -124.668542 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -15.686 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -244.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.169468 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.916 local terms energy: -102.807318 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -560.994523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994523 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.047 local terms energy: -189.741231 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.273535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409082 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.754 local terms energy: -204.473037 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -534.248446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.248446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.248446 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.134 local terms energy: -184.984030 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -477.105820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.105820 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.765 local terms energy: -167.582134 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -414.401734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.401734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649001 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.722 local terms energy: -169.562454 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -31.771 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -362.533465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.792229 (E_RNA) where: Base-Base interactions energy: -218.049 where: short stacking energy: -98.876 Base-Backbone interact. energy: 0.743 local terms energy: -145.486601 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -22.827 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -328.935696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.935696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.051908 (E_RNA) where: Base-Base interactions energy: -190.290 where: short stacking energy: -85.219 Base-Backbone interact. energy: 1.721 local terms energy: -140.482720 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -13.234 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -279.775051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.775051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.775051 (E_RNA) where: Base-Base interactions energy: -158.810 where: short stacking energy: -74.191 Base-Backbone interact. energy: 2.167 local terms energy: -123.131825 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -13.335 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -349.691645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.691645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.960726 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.414 local terms energy: -132.179731 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -19.039 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -261.683907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.751016 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -70.122 Base-Backbone interact. energy: 1.304 local terms energy: -103.772435 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -0.852 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -568.257291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316770 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.457 local terms energy: -202.490472 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -546.733600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733600 (E_RNA) where: Base-Base interactions energy: -343.231 where: short stacking energy: -167.250 Base-Backbone interact. energy: 0.608 local terms energy: -204.110982 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -546.739464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752814 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.077 local terms energy: -192.630079 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -474.096567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.096567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.432308 (E_RNA) where: Base-Base interactions energy: -307.988 where: short stacking energy: -128.973 Base-Backbone interact. energy: -1.094 local terms energy: -165.349776 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -41.269 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -432.901259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.030293 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.518 local terms energy: -167.619945 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -385.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.057298 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -110.112 Base-Backbone interact. energy: 1.451 local terms energy: -156.059718 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -24.946 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: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -330.907468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229953 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.998 local terms energy: -137.707642 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -19.391 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: 128 Temperature: 1.250000 Total energy: -285.955716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.213657 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.413 local terms energy: -127.138956 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -343.556786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.556786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.573354 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -95.129 Base-Backbone interact. energy: -1.120 local terms energy: -127.701123 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -252.178884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.256287 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -65.515 Base-Backbone interact. energy: 3.226 local terms energy: -110.763135 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -13.493 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -551.498769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596500 (E_RNA) where: Base-Base interactions energy: -354.435 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.952 local terms energy: -196.209248 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -50.513 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: 129 Temperature: 0.950000 Total energy: -548.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494947 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -175.864 Base-Backbone interact. energy: 0.364 local terms energy: -187.352117 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -60.037 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -552.416556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750890 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.894 local terms energy: -201.575296 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -455.590667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.637482 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.150 local terms energy: -166.254279 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.718 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -477.878469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130092 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.672 local terms energy: -165.066801 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.761 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -400.314629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.314629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698962 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -115.720 Base-Backbone interact. energy: -0.379 local terms energy: -163.010144 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -27.404 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -294.256256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.256256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.310838 (E_RNA) where: Base-Base interactions energy: -176.304 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.386 local terms energy: -117.621576 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -338.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952442 (E_RNA) where: Base-Base interactions energy: -193.894 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.435 local terms energy: -144.623693 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -260.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.226893 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.667 local terms energy: -124.757463 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -9.982 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -270.354769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.354769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.541089 (E_RNA) where: Base-Base interactions energy: -153.798 where: short stacking energy: -73.007 Base-Backbone interact. energy: -1.127 local terms energy: -115.615993 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -7.624 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -578.372836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424394 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -181.235 Base-Backbone interact. energy: -0.329 local terms energy: -195.106499 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -56.788 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -557.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026706 (E_RNA) where: Base-Base interactions energy: -359.592 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.111 local terms energy: -197.324384 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -535.748600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812243 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.307 local terms energy: -192.586998 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.747 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -457.152009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.159578 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.153 local terms energy: -169.508626 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -472.407238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.407238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.531761 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.946 local terms energy: -170.703153 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -390.004004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102897 (E_RNA) where: Base-Base interactions energy: -234.153 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.296 local terms energy: -155.654011 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -363.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.871109 (E_RNA) where: Base-Base interactions energy: -222.463 where: short stacking energy: -110.650 Base-Backbone interact. energy: -1.012 local terms energy: -140.396205 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -344.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.281569 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.309 local terms energy: -128.814322 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -11.028 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -251.461792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.461792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509837 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.282 local terms energy: -104.893627 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -261.883499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.883499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.110252 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.629 local terms energy: -121.600643 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -578.223074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239896 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.032 local terms energy: -196.622357 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -547.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509326 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -156.476 Base-Backbone interact. energy: 0.411 local terms energy: -181.228478 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -539.507716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654005 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.107 local terms energy: -180.318856 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -51.730 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -496.241975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.241975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.241975 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.245 local terms energy: -171.765712 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -437.501873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.501873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.682321 (E_RNA) where: Base-Base interactions energy: -272.792 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.229 local terms energy: -164.661695 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -365.206932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.222941 (E_RNA) where: Base-Base interactions energy: -212.653 where: short stacking energy: -94.713 Base-Backbone interact. energy: -1.823 local terms energy: -150.746898 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -369.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098843 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.488 local terms energy: -137.355053 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -21.859 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -346.552248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.552248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692805 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -105.797 Base-Backbone interact. energy: 1.310 local terms energy: -113.585942 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -24.508 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -299.279241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.279241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355259 (E_RNA) where: Base-Base interactions energy: -169.541 where: short stacking energy: -80.154 Base-Backbone interact. energy: -0.861 local terms energy: -128.952898 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -245.756771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.756771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.818731 (E_RNA) where: Base-Base interactions energy: -137.289 where: short stacking energy: -72.005 Base-Backbone interact. energy: 1.072 local terms energy: -109.602454 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -565.533328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.565779 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.092 local terms energy: -196.754659 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -525.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297105 (E_RNA) where: Base-Base interactions energy: -337.988 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.412 local terms energy: -186.897919 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -545.463141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557355 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.413 local terms energy: -185.518728 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -52.044 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -527.136146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.136146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374656 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.474 local terms energy: -190.972719 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -53.023 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -437.627745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.627745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.663799 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.802 local terms energy: -161.240367 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -338.344764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520927 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -92.985 Base-Backbone interact. energy: -1.324 local terms energy: -133.212253 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -376.190055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.190055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.302160 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -116.141 Base-Backbone interact. energy: -1.370 local terms energy: -143.732795 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -336.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.977853 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.285 local terms energy: -143.664456 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -250.059356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.059356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.088831 (E_RNA) where: Base-Base interactions energy: -141.254 where: short stacking energy: -70.776 Base-Backbone interact. energy: 1.217 local terms energy: -110.051255 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -5.331 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -248.501397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.501397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.524928 (E_RNA) where: Base-Base interactions energy: -134.168 where: short stacking energy: -59.744 Base-Backbone interact. energy: -0.210 local terms energy: -114.146858 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -561.514947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585905 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.021 local terms energy: -202.125542 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -54.559 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -562.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541644 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.266 local terms energy: -180.129815 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -533.936343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027946 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.661 local terms energy: -189.552005 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -522.046077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095163 (E_RNA) where: Base-Base interactions energy: -350.814 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.336 local terms energy: -170.945047 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -439.566259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.566259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.639261 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -148.000 Base-Backbone interact. energy: 0.027 local terms energy: -166.977143 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -349.310178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.310178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.312405 (E_RNA) where: Base-Base interactions energy: -193.739 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.209 local terms energy: -155.364226 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -341.933216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.933216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.038851 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -90.132 Base-Backbone interact. energy: 0.334 local terms energy: -144.840229 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -254.064653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.064653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.215692 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -65.487 Base-Backbone interact. energy: -1.121 local terms energy: -105.808679 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -3.584 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -331.002234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.002234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164279 (E_RNA) where: Base-Base interactions energy: -210.242 where: short stacking energy: -92.039 Base-Backbone interact. energy: 0.549 local terms energy: -121.471461 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -25.293 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -249.647493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.647493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.663926 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.880 local terms energy: -110.110681 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -8.222 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -570.664618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852732 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -180.286 Base-Backbone interact. energy: 0.935 local terms energy: -203.462682 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.275 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -571.859794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897868 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -173.274 Base-Backbone interact. energy: 0.896 local terms energy: -198.555800 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -53.781 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -535.772511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888419 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.538 local terms energy: -177.170401 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.489 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -507.331823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.332617 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.462 local terms energy: -160.716802 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -339.475351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.518390 (E_RNA) where: Base-Base interactions energy: -199.742 where: short stacking energy: -101.300 Base-Backbone interact. energy: -1.090 local terms energy: -138.685979 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -400.926532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.926532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.029820 (E_RNA) where: Base-Base interactions energy: -246.488 where: short stacking energy: -121.032 Base-Backbone interact. energy: 0.248 local terms energy: -154.789414 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -348.325827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.470557 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.593 local terms energy: -140.097378 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -25.116 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -270.266061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.266061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331207 (E_RNA) where: Base-Base interactions energy: -141.054 where: short stacking energy: -74.570 Base-Backbone interact. energy: 2.452 local terms energy: -131.729317 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -306.207481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.365080 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.352 local terms energy: -119.700972 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.149 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -248.435502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.435502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.481938 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -60.860 Base-Backbone interact. energy: 1.516 local terms energy: -103.268464 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -553.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.511249 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.080 local terms energy: -198.698339 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -554.047610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053066 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.378 local terms energy: -192.899540 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -571.736479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808543 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.008 local terms energy: -203.441217 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -527.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106676 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -159.001 Base-Backbone interact. energy: 0.625 local terms energy: -179.145188 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -344.329187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.329187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.492442 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.723 local terms energy: -146.348623 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -382.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063970 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.441 local terms energy: -143.262274 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -392.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493078 (E_RNA) where: Base-Base interactions energy: -238.675 where: short stacking energy: -113.926 Base-Backbone interact. energy: 0.919 local terms energy: -154.736750 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -292.406768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.546012 (E_RNA) where: Base-Base interactions energy: -158.214 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.729 local terms energy: -133.602851 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -14.801 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -263.251977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.251977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511244 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.362 local terms energy: -128.764338 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -15.535 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -252.949400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.949400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268999 (E_RNA) where: Base-Base interactions energy: -152.855 where: short stacking energy: -77.784 Base-Backbone interact. energy: -1.001 local terms energy: -99.412986 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -575.313046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357617 (E_RNA) where: Base-Base interactions energy: -375.217 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.416 local terms energy: -199.724161 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -554.125723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.181291 (E_RNA) where: Base-Base interactions energy: -358.572 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.104 local terms energy: -195.504768 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -533.041740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.116040 (E_RNA) where: Base-Base interactions energy: -358.355 where: short stacking energy: -155.948 Base-Backbone interact. energy: 0.540 local terms energy: -175.300949 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -44.985 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: 136 Temperature: 1.050000 Total energy: -558.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840860 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.538 local terms energy: -190.865319 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -412.915058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.915058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.921453 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.702 local terms energy: -160.592698 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -365.543452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.666071 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -108.521 Base-Backbone interact. energy: -1.147 local terms energy: -134.544694 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -22.790 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: 136 Temperature: 1.200000 Total energy: -351.162814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.162814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.284986 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -103.623 Base-Backbone interact. energy: -1.127 local terms energy: -146.776240 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -342.433922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.433922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.748493 (E_RNA) where: Base-Base interactions energy: -207.403 where: short stacking energy: -87.966 Base-Backbone interact. energy: -1.511 local terms energy: -133.834646 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -15.969 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -252.277235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329795 (E_RNA) where: Base-Base interactions energy: -141.437 where: short stacking energy: -73.622 Base-Backbone interact. energy: 0.070 local terms energy: -110.963415 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -6.768 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -254.198934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.202838 (E_RNA) where: Base-Base interactions energy: -142.053 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.347 local terms energy: -111.803175 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -571.435860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759561 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.672 local terms energy: -185.788244 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -58.176 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -551.033486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182391 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.202 local terms energy: -191.315384 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -557.731727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920253 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.039 local terms energy: -193.679315 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -544.320807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347403 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.652 local terms energy: -197.474195 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -417.682201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.682201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.733948 (E_RNA) where: Base-Base interactions energy: -260.105 where: short stacking energy: -117.532 Base-Backbone interact. energy: 0.723 local terms energy: -158.352417 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -30.182 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -362.998228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127871 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.602 local terms energy: -156.067558 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -30.644 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -325.065162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.186135 (E_RNA) where: Base-Base interactions energy: -186.877 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.838 local terms energy: -137.471332 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -349.382686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.382686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407127 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.511 local terms energy: -126.194903 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -289.168375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.168375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168375 (E_RNA) where: Base-Base interactions energy: -159.300 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.076 local terms energy: -129.792946 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -228.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.840006 (E_RNA) where: Base-Base interactions energy: -117.090 where: short stacking energy: -56.070 Base-Backbone interact. energy: 0.505 local terms energy: -112.254976 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -561.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306989 (E_RNA) where: Base-Base interactions energy: -380.126 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.162 local terms energy: -181.018834 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -573.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019116 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -174.192 Base-Backbone interact. energy: -1.156 local terms energy: -188.505096 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -557.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365894 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.783 local terms energy: -189.439282 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -55.058 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -547.115552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234792 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.118 local terms energy: -185.597491 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -384.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452954 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.091 local terms energy: -149.192310 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -405.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.722419 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.798 local terms energy: -152.075074 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -379.150440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.604144 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -111.782 Base-Backbone interact. energy: 0.366 local terms energy: -157.476986 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -29.656 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -285.883346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.883346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902574 (E_RNA) where: Base-Base interactions energy: -167.318 where: short stacking energy: -67.397 Base-Backbone interact. energy: -2.369 local terms energy: -116.216101 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -272.626760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.626760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040882 (E_RNA) where: Base-Base interactions energy: -156.642 where: short stacking energy: -69.971 Base-Backbone interact. energy: -1.115 local terms energy: -115.284669 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -230.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908405 (E_RNA) where: Base-Base interactions energy: -116.448 where: short stacking energy: -55.173 Base-Backbone interact. energy: 0.534 local terms energy: -114.994681 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -6.562 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -565.551289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646178 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.106 local terms energy: -190.316226 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -53.165 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -561.214567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595930 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.778 local terms energy: -194.635811 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -544.459490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.459490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495043 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -154.415 Base-Backbone interact. energy: 0.554 local terms energy: -184.609730 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -520.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136093 (E_RNA) where: Base-Base interactions energy: -346.226 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.430 local terms energy: -173.479412 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -363.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714276 (E_RNA) where: Base-Base interactions energy: -211.078 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.361 local terms energy: -152.275070 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -26.284 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -375.521972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626834 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -108.069 Base-Backbone interact. energy: 0.018 local terms energy: -149.759662 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -362.978990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001042 (E_RNA) where: Base-Base interactions energy: -215.501 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.401 local terms energy: -147.098850 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -260.295665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.295665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.303848 (E_RNA) where: Base-Base interactions energy: -140.231 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.318 local terms energy: -119.755365 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -283.665790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.665790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.843482 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -92.512 Base-Backbone interact. energy: -1.009 local terms energy: -121.766606 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -240.427518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.427518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557323 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -60.204 Base-Backbone interact. energy: -1.010 local terms energy: -116.304172 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -7.408 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -572.110244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118267 (E_RNA) where: Base-Base interactions energy: -379.488 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.106 local terms energy: -192.524202 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -552.074650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074650 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.076 local terms energy: -190.148865 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -525.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706429 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -153.305 Base-Backbone interact. energy: -1.621 local terms energy: -173.133620 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -522.850907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.853602 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.826 local terms energy: -158.826248 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -397.381660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.381660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628386 (E_RNA) where: Base-Base interactions energy: -240.937 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.967 local terms energy: -155.724945 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -28.594 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -364.074404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.191140 (E_RNA) where: Base-Base interactions energy: -219.509 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.115 local terms energy: -144.567189 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -333.223046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.223046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.240156 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.866 local terms energy: -140.886285 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -274.121288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.121288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.168720 (E_RNA) where: Base-Base interactions energy: -160.762 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.514 local terms energy: -112.893058 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -253.001309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.001309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115293 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -61.450 Base-Backbone interact. energy: 0.642 local terms energy: -127.336067 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -266.936331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.936331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.047969 (E_RNA) where: Base-Base interactions energy: -160.005 where: short stacking energy: -71.432 Base-Backbone interact. energy: 0.027 local terms energy: -107.069254 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -9.445 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -571.933842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969403 (E_RNA) where: Base-Base interactions energy: -364.994 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.021 local terms energy: -206.953667 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -59.376 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: 141 Temperature: 0.950000 Total energy: -560.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375951 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -160.151 Base-Backbone interact. energy: 0.891 local terms energy: -181.589135 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -535.096975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096975 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.108 local terms energy: -173.927492 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -519.101838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180121 (E_RNA) where: Base-Base interactions energy: -353.688 where: short stacking energy: -154.775 Base-Backbone interact. energy: 1.733 local terms energy: -167.224921 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -420.920958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.999295 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -112.187 Base-Backbone interact. energy: 0.759 local terms energy: -157.952432 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -373.190151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.190151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199063 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.097 local terms energy: -146.203337 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -314.127533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.127533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360015 (E_RNA) where: Base-Base interactions energy: -172.549 where: short stacking energy: -85.741 Base-Backbone interact. energy: 0.395 local terms energy: -142.206520 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -292.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.174585 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.211 local terms energy: -115.791457 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -9.063 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -287.809423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.809423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.830104 (E_RNA) where: Base-Base interactions energy: -158.998 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.363 local terms energy: -128.469120 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -301.668833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.668833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.078303 (E_RNA) where: Base-Base interactions energy: -168.687 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.278 local terms energy: -133.113439 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -17.088 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -577.208210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227934 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.039 local terms energy: -205.111312 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -576.098585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.098585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274127 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -180.264 Base-Backbone interact. energy: 0.306 local terms energy: -200.704561 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -55.724 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -533.423050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560443 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.365 local terms energy: -180.155740 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -51.675 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -527.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886722 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.332 local terms energy: -163.199553 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -47.485 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -443.845920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.895504 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.165 local terms energy: -166.729751 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -345.607466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.607466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.656895 (E_RNA) where: Base-Base interactions energy: -197.895 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.569 local terms energy: -147.193485 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -27.744 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -338.212257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.212257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.291803 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.515 local terms energy: -137.226284 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -17.720 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -302.038616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.038616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.155237 (E_RNA) where: Base-Base interactions energy: -162.408 where: short stacking energy: -80.190 Base-Backbone interact. energy: -1.058 local terms energy: -138.690170 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -279.241793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.241793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317350 (E_RNA) where: Base-Base interactions energy: -178.455 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.309 local terms energy: -100.552382 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -257.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.407068 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.335 local terms energy: -104.432450 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -577.789071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.789071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832459 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.066 local terms energy: -190.451555 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -573.267768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279591 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.240 local terms energy: -191.705715 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -534.894048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903429 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -154.121 Base-Backbone interact. energy: 0.179 local terms energy: -181.212374 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -520.605018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.605018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964178 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.114 local terms energy: -172.176000 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -412.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.055082 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -116.406 Base-Backbone interact. energy: 1.694 local terms energy: -165.225336 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -28.672 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -393.078384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.138365 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.224 local terms energy: -142.343008 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -340.897305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934826 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -82.177 Base-Backbone interact. energy: 0.528 local terms energy: -130.729227 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -285.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.105625 (E_RNA) where: Base-Base interactions energy: -149.904 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.323 local terms energy: -135.877979 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -251.386728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.386728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.602374 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -66.627 Base-Backbone interact. energy: -0.836 local terms energy: -107.039561 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -7.966 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -256.735478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.735478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.852734 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.148 local terms energy: -114.953387 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -581.914640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929170 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.213 local terms energy: -208.875324 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -59.843 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -572.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887919 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.233 local terms energy: -190.922948 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -546.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611847 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.287 local terms energy: -180.690390 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -524.172171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.302465 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.265 local terms energy: -161.623837 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -41.575 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -356.314956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.314956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.344238 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -99.888 Base-Backbone interact. energy: -1.016 local terms energy: -140.052763 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.586 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -400.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.683115 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.343 local terms energy: -156.233956 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -341.967795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.101516 (E_RNA) where: Base-Base interactions energy: -206.586 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.421 local terms energy: -135.094284 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -257.853764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.853764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.042593 (E_RNA) where: Base-Base interactions energy: -126.352 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.852 local terms energy: -130.837942 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -262.579228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.579228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.607301 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -65.874 Base-Backbone interact. energy: -1.363 local terms energy: -129.237500 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -261.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258334 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.269 local terms energy: -117.858605 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -5.810 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -581.967176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080855 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.096 local terms energy: -190.288847 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -57.062 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: 145 Temperature: 0.950000 Total energy: -549.928387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970799 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.176 local terms energy: -188.116171 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -564.549252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614677 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.204 local terms energy: -195.130150 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -49.435 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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -517.198426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308532 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.337 local terms energy: -168.036141 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -407.984758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.984758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.234611 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -126.695 Base-Backbone interact. energy: 0.807 local terms energy: -163.400164 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -40.552 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -406.731721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.731721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.799852 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -122.581 Base-Backbone interact. energy: -1.125 local terms energy: -157.194028 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -365.230139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300715 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.374 local terms energy: -134.524959 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -291.326380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.326380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.359404 (E_RNA) where: Base-Base interactions energy: -159.829 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.415 local terms energy: -131.115327 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -16.777 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -281.271492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.271492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.271492 (E_RNA) where: Base-Base interactions energy: -150.098 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.389 local terms energy: -130.784297 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -250.162473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.298995 (E_RNA) where: Base-Base interactions energy: -140.003 where: short stacking energy: -74.010 Base-Backbone interact. energy: -1.010 local terms energy: -109.285617 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -10.401 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -556.647487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740128 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.107 local terms energy: -192.330410 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -548.269193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.269193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320806 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.603 local terms energy: -189.929945 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -555.795720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845426 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -157.425 Base-Backbone interact. energy: 0.477 local terms energy: -185.062868 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -541.044083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085459 (E_RNA) where: Base-Base interactions energy: -352.839 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.103 local terms energy: -188.143187 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -57.193 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -405.367665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.367665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.395566 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.257 local terms energy: -163.938894 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -378.372246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.382747 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.305 local terms energy: -139.732019 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -33.243 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -356.646094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.646094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684230 (E_RNA) where: Base-Base interactions energy: -218.815 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.521 local terms energy: -137.348388 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -289.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718126 (E_RNA) where: Base-Base interactions energy: -158.476 where: short stacking energy: -88.657 Base-Backbone interact. energy: 0.131 local terms energy: -131.372968 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -17.416 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -293.746533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.774448 (E_RNA) where: Base-Base interactions energy: -160.785 where: short stacking energy: -79.773 Base-Backbone interact. energy: 0.992 local terms energy: -133.980915 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -245.713937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.713937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.713937 (E_RNA) where: Base-Base interactions energy: -127.928 where: short stacking energy: -55.238 Base-Backbone interact. energy: -0.232 local terms energy: -117.554177 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -575.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917733 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.116 local terms energy: -203.927851 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -56.227 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: 147 Temperature: 0.950000 Total energy: -577.707378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913347 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.459 local terms energy: -189.023980 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -532.572350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574347 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -157.752 Base-Backbone interact. energy: -1.160 local terms energy: -167.000980 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -537.902280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902280 (E_RNA) where: Base-Base interactions energy: -352.125 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.320 local terms energy: -185.457503 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -387.179000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.179000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.185633 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.495 local terms energy: -140.907266 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -367.230179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.230179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.295542 (E_RNA) where: Base-Base interactions energy: -231.447 where: short stacking energy: -118.731 Base-Backbone interact. energy: 2.722 local terms energy: -138.570452 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -338.580868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.608690 (E_RNA) where: Base-Base interactions energy: -213.024 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.027 local terms energy: -125.556825 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -26.394 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -293.540833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.540833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.649613 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.546 local terms energy: -114.571805 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -275.156853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.156853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299946 (E_RNA) where: Base-Base interactions energy: -159.948 where: short stacking energy: -69.327 Base-Backbone interact. energy: -0.351 local terms energy: -115.001361 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -246.286045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.327650 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.315 local terms energy: -110.307586 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -587.302389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302389 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.006 local terms energy: -197.543268 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -552.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811353 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.452 local terms energy: -197.445933 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -540.766336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910687 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.190 local terms energy: -192.026461 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.546 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -544.129509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338058 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.212 local terms energy: -190.643069 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -401.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783781 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.018 local terms energy: -154.410474 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -388.437810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.437810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.484466 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.986 local terms energy: -141.252781 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -319.352442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.352442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481183 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -93.075 Base-Backbone interact. energy: -1.365 local terms energy: -134.777969 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -16.183 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -304.715815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.715815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.920367 (E_RNA) where: Base-Base interactions energy: -171.295 where: short stacking energy: -94.022 Base-Backbone interact. energy: 1.369 local terms energy: -134.993812 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -19.991 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -257.127105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.127105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.203962 (E_RNA) where: Base-Base interactions energy: -141.243 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.370 local terms energy: -115.591115 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -284.779539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.779539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.850945 (E_RNA) where: Base-Base interactions energy: -170.409 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.567 local terms energy: -113.874509 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -9.529 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -588.252311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265711 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.208 local terms energy: -199.391862 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -546.454306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517663 (E_RNA) where: Base-Base interactions energy: -354.579 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.031 local terms energy: -191.907468 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -539.221802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284743 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -154.572 Base-Backbone interact. energy: 0.373 local terms energy: -188.194575 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -517.545415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549156 (E_RNA) where: Base-Base interactions energy: -337.252 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.641 local terms energy: -179.656329 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -392.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734033 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.207 local terms energy: -145.135687 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -384.244032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.346636 (E_RNA) where: Base-Base interactions energy: -235.223 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.433 local terms energy: -148.690785 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -327.886852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.886852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.128811 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.719 local terms energy: -126.919827 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -272.724743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.783772 (E_RNA) where: Base-Base interactions energy: -137.431 where: short stacking energy: -71.780 Base-Backbone interact. energy: -1.454 local terms energy: -133.899370 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -263.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.673543 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -77.020 Base-Backbone interact. energy: 1.644 local terms energy: -126.200319 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -288.400891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603291 (E_RNA) where: Base-Base interactions energy: -181.155 where: short stacking energy: -85.778 Base-Backbone interact. energy: 1.724 local terms energy: -109.171973 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -590.353246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460729 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.173 local terms energy: -193.611722 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -60.553 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: 150 Temperature: 0.950000 Total energy: -544.246370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358407 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.022 local terms energy: -191.960619 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -55.100 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: 150 Temperature: 1.000000 Total energy: -538.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.442185 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.361 local terms energy: -180.450591 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -507.321229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382318 (E_RNA) where: Base-Base interactions energy: -332.604 where: short stacking energy: -153.526 Base-Backbone interact. energy: 0.518 local terms energy: -175.296422 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -44.219 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -408.120636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.120636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160389 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -141.568 Base-Backbone interact. energy: 0.106 local terms energy: -153.105074 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -40.601 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -385.092112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.092112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.291462 (E_RNA) where: Base-Base interactions energy: -230.405 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.062 local terms energy: -154.825200 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -30.342 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -329.898642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.961890 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.553 local terms energy: -129.623268 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -286.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.638239 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -83.299 Base-Backbone interact. energy: 0.338 local terms energy: -118.243438 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -282.386871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.386871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.619250 (E_RNA) where: Base-Base interactions energy: -155.930 where: short stacking energy: -87.301 Base-Backbone interact. energy: 0.760 local terms energy: -127.449002 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -258.485349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.604761 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.178 local terms energy: -120.181988 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -573.838873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849875 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -180.167 Base-Backbone interact. energy: 0.194 local terms energy: -195.732686 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -550.898297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039444 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -161.284 Base-Backbone interact. energy: -1.707 local terms energy: -179.441422 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -540.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443434 (E_RNA) where: Base-Base interactions energy: -345.148 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.196 local terms energy: -195.099146 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -499.139217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.153264 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -140.189 Base-Backbone interact. energy: 1.497 local terms energy: -173.904161 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -38.298 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -412.175926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.175926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.262765 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -127.813 Base-Backbone interact. energy: -1.009 local terms energy: -163.285792 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -387.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.205676 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.285 local terms energy: -136.564569 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -323.671947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.671947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.671947 (E_RNA) where: Base-Base interactions energy: -187.700 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.972 local terms energy: -134.999800 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -302.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.746160 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -78.151 Base-Backbone interact. energy: -1.130 local terms energy: -127.177715 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -258.602304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.602304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755667 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.718 local terms energy: -115.531314 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -260.493959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.493959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.515303 (E_RNA) where: Base-Base interactions energy: -136.243 where: short stacking energy: -71.949 Base-Backbone interact. energy: 0.935 local terms energy: -125.207407 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -542.775787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.775787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844474 (E_RNA) where: Base-Base interactions energy: -348.808 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.749 local terms energy: -193.287699 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -48.428 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: 152 Temperature: 0.950000 Total energy: -591.302201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302201 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -185.195 Base-Backbone interact. energy: -0.012 local terms energy: -200.247340 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -534.140243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.140243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320593 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.077 local terms energy: -192.728446 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -48.244 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -504.413705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485484 (E_RNA) where: Base-Base interactions energy: -324.200 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.766 local terms energy: -179.519443 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -386.007161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.007161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159795 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.062 local terms energy: -148.989060 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -387.465846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.568250 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.211 local terms energy: -143.414019 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -28.761 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -310.487866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.487866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.783769 (E_RNA) where: Base-Base interactions energy: -177.064 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.582 local terms energy: -133.138186 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -362.159690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.226587 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -90.041 Base-Backbone interact. energy: -1.617 local terms energy: -130.229452 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -16.105 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -258.618313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.618313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.988370 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.067 local terms energy: -140.258353 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -15.947 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -272.412294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.412294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.498406 (E_RNA) where: Base-Base interactions energy: -146.879 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.603 local terms energy: -125.017170 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -551.251264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321810 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.409 local terms energy: -186.342594 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -580.494155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550101 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.088 local terms energy: -204.293286 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -536.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140303 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.050 local terms energy: -184.615089 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.223 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -523.820175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955688 (E_RNA) where: Base-Base interactions energy: -344.169 where: short stacking energy: -156.743 Base-Backbone interact. energy: 1.209 local terms energy: -180.996034 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -413.537753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.537753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.728337 (E_RNA) where: Base-Base interactions energy: -253.515 where: short stacking energy: -133.667 Base-Backbone interact. energy: 0.400 local terms energy: -160.612897 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -32.674 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -400.397297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.397297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.441145 (E_RNA) where: Base-Base interactions energy: -250.972 where: short stacking energy: -121.177 Base-Backbone interact. energy: 3.323 local terms energy: -152.792170 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -283.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.855169 (E_RNA) where: Base-Base interactions energy: -169.595 where: short stacking energy: -89.437 Base-Backbone interact. energy: -0.149 local terms energy: -114.111224 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -341.112947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.147659 (E_RNA) where: Base-Base interactions energy: -199.149 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.309 local terms energy: -141.689357 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -275.254049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.254049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.259308 (E_RNA) where: Base-Base interactions energy: -141.705 where: short stacking energy: -67.888 Base-Backbone interact. energy: -1.395 local terms energy: -132.159718 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -246.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.684777 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -65.866 Base-Backbone interact. energy: 0.286 local terms energy: -113.995843 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -567.192262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221701 (E_RNA) where: Base-Base interactions energy: -367.544 where: short stacking energy: -176.606 Base-Backbone interact. energy: 0.234 local terms energy: -199.911617 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -551.464422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.464422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554667 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.251 local terms energy: -193.820172 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -49.877 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -540.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091577 (E_RNA) where: Base-Base interactions energy: -361.501 where: short stacking energy: -153.871 Base-Backbone interact. energy: 1.368 local terms energy: -179.957922 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.501 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -514.067609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.067609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.127222 (E_RNA) where: Base-Base interactions energy: -343.376 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.092 local terms energy: -170.659750 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -422.495907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.650866 (E_RNA) where: Base-Base interactions energy: -251.516 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.276 local terms energy: -170.859220 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -394.109011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.109011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301078 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.142 local terms energy: -148.367693 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -27.758 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -368.088926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.088926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097837 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.648 local terms energy: -146.557178 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -25.426 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -252.091467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.091467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.200387 (E_RNA) where: Base-Base interactions energy: -142.894 where: short stacking energy: -71.043 Base-Backbone interact. energy: 0.182 local terms energy: -109.488598 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -267.234715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.234715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.248021 (E_RNA) where: Base-Base interactions energy: -148.354 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.435 local terms energy: -118.458503 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -251.679643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.679643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.779282 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -71.259 Base-Backbone interact. energy: 2.374 local terms energy: -115.355995 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -12.250 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -569.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409797 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.102 local terms energy: -197.670030 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -571.727501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727501 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.458 local terms energy: -199.603172 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -528.386893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.499948 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.327 local terms energy: -186.801878 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -499.633814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763968 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -155.949 Base-Backbone interact. energy: 1.001 local terms energy: -183.540172 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.229 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -425.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391802 (E_RNA) where: Base-Base interactions energy: -275.783 where: short stacking energy: -132.255 Base-Backbone interact. energy: 0.724 local terms energy: -150.333006 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -34.330 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -400.356817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.356817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.373626 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -114.501 Base-Backbone interact. energy: 0.310 local terms energy: -149.083468 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -337.627569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.627569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778213 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.825 local terms energy: -149.903603 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -23.153 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -291.505926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.505926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.574309 (E_RNA) where: Base-Base interactions energy: -157.740 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.194 local terms energy: -133.639620 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -240.355135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.885022 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -68.140 Base-Backbone interact. energy: 0.635 local terms energy: -114.457705 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -3.548 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -259.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.453557 (E_RNA) where: Base-Base interactions energy: -144.441 where: short stacking energy: -76.628 Base-Backbone interact. energy: -1.208 local terms energy: -113.804355 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -19.408 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -584.479684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614087 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -181.422 Base-Backbone interact. energy: -0.660 local terms energy: -193.874267 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -557.991709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105481 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.157 local terms energy: -178.806995 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.680 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -516.417924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.417924 (E_RNA) where: Base-Base interactions energy: -329.381 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.504 local terms energy: -186.532714 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -498.751196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.751196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811078 (E_RNA) where: Base-Base interactions energy: -323.849 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.388 local terms energy: -174.574504 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -403.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516411 (E_RNA) where: Base-Base interactions energy: -240.394 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.562 local terms energy: -162.561150 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -387.612701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.796549 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -113.198 Base-Backbone interact. energy: -1.617 local terms energy: -139.893235 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -30.083 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -345.995341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.012715 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.369 local terms energy: -126.308803 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -290.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.696539 (E_RNA) where: Base-Base interactions energy: -171.137 where: short stacking energy: -79.275 Base-Backbone interact. energy: 0.244 local terms energy: -119.803159 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -11.742 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -259.765742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.765742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.863542 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -73.412 Base-Backbone interact. energy: -1.503 local terms energy: -120.679204 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -241.850792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.005661 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -77.962 Base-Backbone interact. energy: -1.514 local terms energy: -100.888852 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -12.351 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -584.120137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.120137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120137 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -179.572 Base-Backbone interact. energy: -1.213 local terms energy: -204.192842 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -554.945006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950392 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.093 local terms energy: -196.962988 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -524.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547950 (E_RNA) where: Base-Base interactions energy: -337.932 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.202 local terms energy: -186.414199 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.788 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -514.682409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.682409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.690111 (E_RNA) where: Base-Base interactions energy: -347.199 where: short stacking energy: -161.594 Base-Backbone interact. energy: 1.016 local terms energy: -168.507308 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -407.074977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.074977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.074977 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -119.659 Base-Backbone interact. energy: 1.246 local terms energy: -157.606808 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -400.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.628263 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -119.702 Base-Backbone interact. energy: 0.140 local terms energy: -159.675942 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -357.899025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.899025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.899025 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -100.081 Base-Backbone interact. energy: 1.007 local terms energy: -147.962269 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -274.312887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.312887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.312887 (E_RNA) where: Base-Base interactions energy: -130.938 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.863 local terms energy: -142.512737 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -4.188 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: 157 Temperature: 1.300000 Total energy: -289.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.701512 (E_RNA) where: Base-Base interactions energy: -166.777 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.219 local terms energy: -122.705677 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -242.550709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.550709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.654165 (E_RNA) where: Base-Base interactions energy: -141.813 where: short stacking energy: -78.056 Base-Backbone interact. energy: 1.250 local terms energy: -102.091030 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -581.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886251 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.094 local terms energy: -202.288263 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -542.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642591 (E_RNA) where: Base-Base interactions energy: -353.830 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.063 local terms energy: -188.749337 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -507.967004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.967004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989425 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -150.252 Base-Backbone interact. energy: 2.968 local terms energy: -187.299313 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -506.766784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.766784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882084 (E_RNA) where: Base-Base interactions energy: -320.196 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.022 local terms energy: -186.664265 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -44.896 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -396.386223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.386223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449213 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.093 local terms energy: -153.813064 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -395.703477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.703477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.818104 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -112.759 Base-Backbone interact. energy: 0.944 local terms energy: -145.229138 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -29.566 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -339.158257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.158257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.363390 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -92.499 Base-Backbone interact. energy: 2.321 local terms energy: -146.243714 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -278.778077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.778077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.976375 (E_RNA) where: Base-Base interactions energy: -149.565 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.567 local terms energy: -128.844059 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -264.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950705 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -73.297 Base-Backbone interact. energy: 1.154 local terms energy: -113.496150 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -274.263214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.263214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.424499 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -67.997 Base-Backbone interact. energy: 0.928 local terms energy: -124.814943 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -580.032235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127988 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -182.903 Base-Backbone interact. energy: 0.604 local terms energy: -198.927578 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -559.742561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820965 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.167 local terms energy: -192.461754 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -531.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.802471 (E_RNA) where: Base-Base interactions energy: -352.763 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.951 local terms energy: -178.088080 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -502.368192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.427981 (E_RNA) where: Base-Base interactions energy: -324.522 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.148 local terms energy: -177.757719 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -417.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.227034 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.177 local terms energy: -162.649351 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -384.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702494 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -108.665 Base-Backbone interact. energy: -0.398 local terms energy: -153.544697 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -351.070555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.105450 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.361 local terms energy: -146.109021 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -263.964658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.313185 (E_RNA) where: Base-Base interactions energy: -135.252 where: short stacking energy: -62.071 Base-Backbone interact. energy: 1.400 local terms energy: -130.461182 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -15.801 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -263.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.659708 (E_RNA) where: Base-Base interactions energy: -148.306 where: short stacking energy: -68.927 Base-Backbone interact. energy: 0.098 local terms energy: -115.452046 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -283.935491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.935491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191135 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.170 local terms energy: -124.658814 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -567.119075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124063 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.643 local terms energy: -199.571584 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -546.661935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665388 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.537 local terms energy: -186.753095 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -537.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.537709 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.126 local terms energy: -178.711471 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -461.930312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998811 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.605 local terms energy: -161.814139 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -411.491113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.541918 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.744 local terms energy: -153.290246 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -407.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.076666 (E_RNA) where: Base-Base interactions energy: -252.192 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.573 local terms energy: -154.311864 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -372.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233814 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -108.848 Base-Backbone interact. energy: 1.382 local terms energy: -135.140428 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -21.515 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -269.723645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.723645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.894092 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.582 local terms energy: -126.116646 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -17.398 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -295.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987524 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.617 local terms energy: -120.491943 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -268.644873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644873 (E_RNA) where: Base-Base interactions energy: -146.238 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.524 local terms energy: -121.882593 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -559.415164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.415164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469987 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.273 local terms energy: -186.780809 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -545.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410640 (E_RNA) where: Base-Base interactions energy: -361.380 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.295 local terms energy: -183.735789 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -528.534780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.534780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543862 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.267 local terms energy: -176.061590 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -461.619903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.619903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807227 (E_RNA) where: Base-Base interactions energy: -301.572 where: short stacking energy: -134.688 Base-Backbone interact. energy: 0.042 local terms energy: -160.277133 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -461.686819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.727434 (E_RNA) where: Base-Base interactions energy: -299.797 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.388 local terms energy: -161.541974 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.922 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: 161 Temperature: 1.150000 Total energy: -403.203254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.203254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.254913 (E_RNA) where: Base-Base interactions energy: -251.982 where: short stacking energy: -127.618 Base-Backbone interact. energy: 0.491 local terms energy: -151.763414 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -28.652 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -300.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.954879 (E_RNA) where: Base-Base interactions energy: -173.149 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.204 local terms energy: -127.601978 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -316.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.141992 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.492 local terms energy: -125.117093 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -259.700258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.700258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.330533 (E_RNA) where: Base-Base interactions energy: -133.531 where: short stacking energy: -66.544 Base-Backbone interact. energy: 0.027 local terms energy: -126.826076 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -9.474 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -268.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.357440 (E_RNA) where: Base-Base interactions energy: -144.582 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.759 local terms energy: -123.016081 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -568.333057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362792 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -178.014 Base-Backbone interact. energy: -0.136 local terms energy: -188.359641 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -531.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272603 (E_RNA) where: Base-Base interactions energy: -349.693 where: short stacking energy: -156.158 Base-Backbone interact. energy: -2.025 local terms energy: -179.554047 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -541.389168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473086 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -152.975 Base-Backbone interact. energy: 1.404 local terms energy: -178.206082 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -51.611 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -489.606448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.606448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959154 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.443 local terms energy: -169.831410 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -39.846 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -478.902673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.922017 (E_RNA) where: Base-Base interactions energy: -306.429 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.182 local terms energy: -172.310935 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -388.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942712 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.184 local terms energy: -152.544850 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -391.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298347 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.851 local terms energy: -160.983752 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -278.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.820101 (E_RNA) where: Base-Base interactions energy: -158.255 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.991 local terms energy: -119.573457 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -280.807558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.132365 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -85.647 Base-Backbone interact. energy: 0.340 local terms energy: -119.514366 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -257.664285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.722702 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.580 local terms energy: -112.546710 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -566.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047313 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.114 local terms energy: -193.464516 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -53.807 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -547.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988595 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.397 local terms energy: -175.655779 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -540.222945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.378185 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.297 local terms energy: -193.598873 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -47.045 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -497.364076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386110 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.260 local terms energy: -178.615355 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -450.394960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.746760 (E_RNA) where: Base-Base interactions energy: -288.946 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.541 local terms energy: -161.259369 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -40.562 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -393.248980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.279410 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -107.590 Base-Backbone interact. energy: -1.021 local terms energy: -152.428409 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -29.427 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -374.107833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.107833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171657 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.382 local terms energy: -149.583132 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -20.736 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -261.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.827721 (E_RNA) where: Base-Base interactions energy: -157.139 where: short stacking energy: -83.052 Base-Backbone interact. energy: -1.231 local terms energy: -103.458444 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -273.763778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.763778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.929170 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.700 local terms energy: -135.201740 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -240.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.497925 (E_RNA) where: Base-Base interactions energy: -137.467 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.010 local terms energy: -103.020818 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -5.905 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -580.047421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057781 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.094 local terms energy: -206.723868 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -549.889780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004811 (E_RNA) where: Base-Base interactions energy: -354.849 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.077 local terms energy: -195.078689 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -537.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.482671 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.944 local terms energy: -180.945587 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -474.313918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.313918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368666 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.905 local terms energy: -158.738704 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -32.519 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -422.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712669 (E_RNA) where: Base-Base interactions energy: -264.885 where: short stacking energy: -119.536 Base-Backbone interact. energy: 0.917 local terms energy: -158.745132 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -442.259134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.259134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.272695 (E_RNA) where: Base-Base interactions energy: -287.822 where: short stacking energy: -120.287 Base-Backbone interact. energy: 0.272 local terms energy: -154.722996 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -29.752 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -365.733244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.733244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.996207 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -97.407 Base-Backbone interact. energy: -1.249 local terms energy: -139.209475 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -291.350545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.350545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.350545 (E_RNA) where: Base-Base interactions energy: -166.641 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.509 local terms energy: -124.200018 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -279.782574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.782574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896738 (E_RNA) where: Base-Base interactions energy: -165.415 where: short stacking energy: -74.762 Base-Backbone interact. energy: 0.480 local terms energy: -114.961613 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -252.782903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.782903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.836010 (E_RNA) where: Base-Base interactions energy: -146.084 where: short stacking energy: -74.683 Base-Backbone interact. energy: 3.122 local terms energy: -109.873880 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -562.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527684 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.120 local terms energy: -187.341026 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.603 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -543.710820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776272 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.550 local terms energy: -184.150428 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -45.330 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -554.015790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277622 (E_RNA) where: Base-Base interactions energy: -356.437 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.194 local terms energy: -197.646267 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -54.864 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -425.026179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.026179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123475 (E_RNA) where: Base-Base interactions energy: -255.806 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.466 local terms energy: -168.851923 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -451.699578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.699578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.837420 (E_RNA) where: Base-Base interactions energy: -294.721 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.291 local terms energy: -156.825637 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -32.353 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -449.320759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.464056 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -125.990 Base-Backbone interact. energy: -0.209 local terms energy: -151.822378 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -33.921 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -358.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.471625 (E_RNA) where: Base-Base interactions energy: -221.769 where: short stacking energy: -97.727 Base-Backbone interact. energy: 0.009 local terms energy: -136.711246 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -330.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.865760 (E_RNA) where: Base-Base interactions energy: -200.689 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.898 local terms energy: -129.278666 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -263.886445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.001282 (E_RNA) where: Base-Base interactions energy: -144.947 where: short stacking energy: -61.699 Base-Backbone interact. energy: -2.053 local terms energy: -117.000853 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -249.047174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.047174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.153050 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.329 local terms energy: -125.815448 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -569.762604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882147 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.011 local terms energy: -188.263786 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -559.625336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631237 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.087 local terms energy: -188.747880 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -541.808810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837220 (E_RNA) where: Base-Base interactions energy: -358.581 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.075 local terms energy: -183.181491 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -407.658221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.658221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.758576 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.527 local terms energy: -159.272559 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -29.636 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -484.961254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029137 (E_RNA) where: Base-Base interactions energy: -301.510 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.176 local terms energy: -183.343686 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -475.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808770 (E_RNA) where: Base-Base interactions energy: -309.804 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.637 local terms energy: -165.368334 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -41.142 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -351.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.924252 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.219 local terms energy: -156.637856 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -313.640107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.640107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780429 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.266 local terms energy: -131.342109 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -262.411543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.411543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.447008 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -62.352 Base-Backbone interact. energy: 2.552 local terms energy: -121.610425 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -284.846087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.846087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.069309 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -77.876 Base-Backbone interact. energy: -1.309 local terms energy: -124.113578 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -577.953345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982160 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.309 local terms energy: -202.585508 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -565.977748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977748 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.200 local terms energy: -195.516453 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -548.677614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692769 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.202 local terms energy: -180.261313 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -506.989862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016100 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -146.011 Base-Backbone interact. energy: 0.220 local terms energy: -178.452302 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -391.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072696 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -104.972 Base-Backbone interact. energy: -0.294 local terms energy: -153.904050 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -483.498995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517137 (E_RNA) where: Base-Base interactions energy: -322.385 where: short stacking energy: -138.635 Base-Backbone interact. energy: -1.044 local terms energy: -160.088454 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -44.763 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -364.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868498 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.598 local terms energy: -142.128226 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -277.092027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.092027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.136487 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.279 local terms energy: -114.562427 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -271.478609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.495729 (E_RNA) where: Base-Base interactions energy: -150.885 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.644 local terms energy: -119.967162 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -272.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.875985 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -81.472 Base-Backbone interact. energy: 3.177 local terms energy: -122.618393 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -572.771852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857521 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.254 local terms energy: -202.964419 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -50.010 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: 168 Temperature: 0.950000 Total energy: -558.018550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101346 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -168.297 Base-Backbone interact. energy: 0.416 local terms energy: -188.467515 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -52.961 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -551.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603243 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.055 local terms energy: -181.904809 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -472.734522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.748024 (E_RNA) where: Base-Base interactions energy: -320.917 where: short stacking energy: -131.966 Base-Backbone interact. energy: 2.084 local terms energy: -153.915546 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -40.507 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -506.494009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562186 (E_RNA) where: Base-Base interactions energy: -343.580 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.415 local terms energy: -162.567373 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -378.223435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.223435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.342180 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.416 local terms energy: -139.135100 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -29.376 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -359.312566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437992 (E_RNA) where: Base-Base interactions energy: -231.168 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.898 local terms energy: -127.371691 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -24.264 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -261.120408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.120408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.162872 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -72.593 Base-Backbone interact. energy: -1.028 local terms energy: -105.761473 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -15.597 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -309.238987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332678 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.520 local terms energy: -128.190733 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -20.122 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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -282.063677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.063677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.167954 (E_RNA) where: Base-Base interactions energy: -160.673 where: short stacking energy: -87.957 Base-Backbone interact. energy: 1.543 local terms energy: -123.037763 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -572.388011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727341 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -165.450 Base-Backbone interact. energy: 0.828 local terms energy: -199.162748 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -55.071 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -551.576719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587553 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.368 local terms energy: -188.556366 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.176 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -551.224777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253893 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.717 local terms energy: -194.634186 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -499.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527460 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.414 local terms energy: -174.952646 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -41.628 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -531.278588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336384 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.128 local terms energy: -178.688735 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -362.319131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.660772 (E_RNA) where: Base-Base interactions energy: -217.125 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.516 local terms energy: -145.019950 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -21.933 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -373.594261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780701 (E_RNA) where: Base-Base interactions energy: -242.552 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.620 local terms energy: -130.609097 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -28.075 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -309.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315998 (E_RNA) where: Base-Base interactions energy: -185.603 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.844 local terms energy: -122.868176 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -273.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261972 (E_RNA) where: Base-Base interactions energy: -156.458 where: short stacking energy: -77.334 Base-Backbone interact. energy: -1.834 local terms energy: -114.969863 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -255.706508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.706508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.889462 (E_RNA) where: Base-Base interactions energy: -133.702 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.372 local terms energy: -121.815512 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -2.208 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -564.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288424 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.946 local terms energy: -196.660386 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -55.430 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: 170 Temperature: 0.950000 Total energy: -561.961234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999882 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.186 local terms energy: -198.202445 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -549.008784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.048428 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.056 local terms energy: -186.939341 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -56.434 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -494.116426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.116426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350239 (E_RNA) where: Base-Base interactions energy: -330.390 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.410 local terms energy: -163.550574 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.922 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -514.930774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988809 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.041 local terms energy: -183.377030 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -374.092810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.092810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205748 (E_RNA) where: Base-Base interactions energy: -241.368 where: short stacking energy: -113.353 Base-Backbone interact. energy: 0.457 local terms energy: -133.294453 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -352.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256359 (E_RNA) where: Base-Base interactions energy: -208.353 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.258 local terms energy: -143.644479 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -303.344441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.344441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348854 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -77.548 Base-Backbone interact. energy: 0.483 local terms energy: -128.062586 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -262.520459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.693891 (E_RNA) where: Base-Base interactions energy: -136.206 where: short stacking energy: -80.234 Base-Backbone interact. energy: -1.709 local terms energy: -124.778524 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -7.315 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -253.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777500 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.620 local terms energy: -120.958561 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -564.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390053 (E_RNA) where: Base-Base interactions energy: -369.129 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.234 local terms energy: -195.027633 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -553.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375681 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.036 local terms energy: -201.680456 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -52.060 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -547.564414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829214 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.303 local terms energy: -194.044877 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -536.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428143 (E_RNA) where: Base-Base interactions energy: -354.393 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.300 local terms energy: -181.734287 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -492.357392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.357392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.744862 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.313 local terms energy: -174.249820 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.584 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -398.175429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.175429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.297066 (E_RNA) where: Base-Base interactions energy: -233.171 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.408 local terms energy: -164.718600 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -32.494 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -380.629410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736337 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.279 local terms energy: -148.054381 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -31.582 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: 171 Temperature: 1.250000 Total energy: -331.649920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.649920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.779732 (E_RNA) where: Base-Base interactions energy: -189.602 where: short stacking energy: -98.416 Base-Backbone interact. energy: 1.000 local terms energy: -143.177419 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -21.421 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -263.599853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.599853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762984 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.446 local terms energy: -117.022061 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -20.249 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -263.597138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.597138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.141984 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.743 local terms energy: -117.134913 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -569.767747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795605 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.038 local terms energy: -188.793229 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -569.043458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088668 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.030 local terms energy: -200.368568 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -54.666 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -515.336268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374342 (E_RNA) where: Base-Base interactions energy: -336.225 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.595 local terms energy: -178.554306 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -524.414819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545823 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -153.019 Base-Backbone interact. energy: 0.125 local terms energy: -167.617868 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -487.591998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.591998 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.141 local terms energy: -154.908782 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -402.756943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.756943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.948135 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.786 local terms energy: -153.000033 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -369.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.093356 (E_RNA) where: Base-Base interactions energy: -234.433 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.109 local terms energy: -135.552153 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -29.555 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -292.239980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.239980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.313643 (E_RNA) where: Base-Base interactions energy: -174.824 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.659 local terms energy: -116.831077 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -282.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.704338 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -58.867 Base-Backbone interact. energy: 0.413 local terms energy: -136.384519 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -14.159 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -241.468277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.468277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718132 (E_RNA) where: Base-Base interactions energy: -117.822 where: short stacking energy: -56.809 Base-Backbone interact. energy: 2.968 local terms energy: -126.864598 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -7.241 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -559.041648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107202 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.145 local terms energy: -188.648799 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -46.444 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -556.787175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957371 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.120 local terms energy: -187.010771 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -52.286 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -522.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250362 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -148.573 Base-Backbone interact. energy: -2.420 local terms energy: -173.701962 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -530.413139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546431 (E_RNA) where: Base-Base interactions energy: -346.322 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.025 local terms energy: -184.199515 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -48.529 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -467.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.764084 (E_RNA) where: Base-Base interactions energy: -307.829 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.274 local terms energy: -159.660881 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -391.095325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.095325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465446 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -125.176 Base-Backbone interact. energy: 1.097 local terms energy: -158.442336 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -32.605 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -382.527081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.529159 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.188 local terms energy: -136.006725 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -308.662388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.709463 (E_RNA) where: Base-Base interactions energy: -167.717 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.515 local terms energy: -140.478036 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -295.376163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.376163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.570114 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.042 local terms energy: -116.750943 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -17.503 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: 173 Temperature: 1.350000 Total energy: -236.348662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.348662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.419653 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.846 local terms energy: -96.688108 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.079 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -553.448725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484073 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.278 local terms energy: -180.045266 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -547.304139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395930 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.209 local terms energy: -185.170771 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.402 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -520.009085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052795 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -149.074 Base-Backbone interact. energy: 0.161 local terms energy: -181.365089 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -523.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316188 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.011 local terms energy: -176.403564 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -452.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966485 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -137.644 Base-Backbone interact. energy: -1.017 local terms energy: -156.916978 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -382.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.552498 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.094 local terms energy: -155.705122 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -30.541 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -335.788258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013915 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.754 local terms energy: -150.498347 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -280.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702480 (E_RNA) where: Base-Base interactions energy: -157.610 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.028 local terms energy: -123.064362 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -10.486 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -271.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.069600 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.127 local terms energy: -118.940678 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -240.552969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.552969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594089 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -59.601 Base-Backbone interact. energy: -1.105 local terms energy: -118.790201 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -559.064879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213595 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.272 local terms energy: -188.722171 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -45.990 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: 175 Temperature: 0.950000 Total energy: -532.311851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.311851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330468 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -153.806 Base-Backbone interact. energy: 0.084 local terms energy: -174.302951 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -531.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420490 (E_RNA) where: Base-Base interactions energy: -337.734 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.151 local terms energy: -193.535380 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.092 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -514.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.107797 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.442 local terms energy: -168.912240 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -458.941864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.026162 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -119.720 Base-Backbone interact. energy: 0.605 local terms energy: -168.665109 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -357.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.900550 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -80.637 Base-Backbone interact. energy: -1.413 local terms energy: -138.083292 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -352.475926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.710516 (E_RNA) where: Base-Base interactions energy: -210.246 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.464 local terms energy: -142.000998 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -28.337 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -284.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.205268 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.180 local terms energy: -129.467137 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -267.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.436739 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -72.439 Base-Backbone interact. energy: 0.691 local terms energy: -129.136934 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -259.847057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.847057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.890539 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -74.803 Base-Backbone interact. energy: 4.146 local terms energy: -120.228222 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -550.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817336 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.147 local terms energy: -184.533572 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -556.640081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640081 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.564 local terms energy: -194.738053 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -533.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539180 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.731 local terms energy: -173.346713 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -490.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.991107 (E_RNA) where: Base-Base interactions energy: -330.568 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.373 local terms energy: -160.050808 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -499.053339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105539 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.403 local terms energy: -167.983546 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -40.820 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -377.167952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242878 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -109.635 Base-Backbone interact. energy: 1.617 local terms energy: -154.179942 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -363.118543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.196113 (E_RNA) where: Base-Base interactions energy: -224.084 where: short stacking energy: -101.804 Base-Backbone interact. energy: 1.873 local terms energy: -140.984979 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -273.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.295894 (E_RNA) where: Base-Base interactions energy: -149.456 where: short stacking energy: -80.713 Base-Backbone interact. energy: -1.751 local terms energy: -122.088698 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -251.120545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.120545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.212138 (E_RNA) where: Base-Base interactions energy: -135.421 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.099 local terms energy: -115.692091 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -273.662385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.662385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.070082 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -76.604 Base-Backbone interact. energy: 1.755 local terms energy: -114.750742 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -8.228 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -565.972277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027499 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.168 local terms energy: -179.754022 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -571.417993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469503 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.677 local terms energy: -188.054727 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.754 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -527.349123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422732 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -156.668 Base-Backbone interact. energy: 1.251 local terms energy: -177.677403 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.176 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -494.073570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.073570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338185 (E_RNA) where: Base-Base interactions energy: -318.096 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.435 local terms energy: -175.807616 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -466.032500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115634 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.018 local terms energy: -148.858835 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -45.933 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -374.369291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.369291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648655 (E_RNA) where: Base-Base interactions energy: -239.235 where: short stacking energy: -107.684 Base-Backbone interact. energy: -1.230 local terms energy: -134.184122 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -21.095 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -354.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.602991 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -101.135 Base-Backbone interact. energy: -0.300 local terms energy: -141.408703 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -267.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.015764 (E_RNA) where: Base-Base interactions energy: -140.436 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.397 local terms energy: -127.182413 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -21.378 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -251.736143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.736143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.934880 (E_RNA) where: Base-Base interactions energy: -147.380 where: short stacking energy: -82.039 Base-Backbone interact. energy: 0.341 local terms energy: -104.895523 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -9.125 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -243.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.394007 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -60.306 Base-Backbone interact. energy: 1.136 local terms energy: -128.804480 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -568.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657406 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.246 local terms energy: -198.472454 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -50.796 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -543.219977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290913 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -152.643 Base-Backbone interact. energy: 1.576 local terms energy: -166.741411 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -44.429 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -526.717905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.884204 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -147.728 Base-Backbone interact. energy: -1.258 local terms energy: -184.541283 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -52.587 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -515.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.071918 (E_RNA) where: Base-Base interactions energy: -332.825 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.528 local terms energy: -181.719270 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.246 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -450.843271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.843271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922688 (E_RNA) where: Base-Base interactions energy: -290.633 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.372 local terms energy: -159.918479 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -401.713293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.713293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750602 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.529 local terms energy: -158.519404 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -349.955945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.955945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.054330 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -108.716 Base-Backbone interact. energy: -1.045 local terms energy: -131.533885 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -23.861 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -291.728694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.728694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.910178 (E_RNA) where: Base-Base interactions energy: -167.609 where: short stacking energy: -88.769 Base-Backbone interact. energy: -1.055 local terms energy: -123.246216 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -15.223 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: 178 Temperature: 1.300000 Total energy: -255.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.552134 (E_RNA) where: Base-Base interactions energy: -138.992 where: short stacking energy: -65.687 Base-Backbone interact. energy: -1.057 local terms energy: -115.503171 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -240.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.318580 (E_RNA) where: Base-Base interactions energy: -123.783 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.683 local terms energy: -115.852167 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -561.869056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.871974 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -172.580 Base-Backbone interact. energy: 0.298 local terms energy: -179.530328 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -548.784020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871365 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.429 local terms energy: -185.499070 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -54.509 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -549.209589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211605 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.062 local terms energy: -175.603769 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -514.926677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944304 (E_RNA) where: Base-Base interactions energy: -325.447 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.288 local terms energy: -189.208508 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -487.142412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.273952 (E_RNA) where: Base-Base interactions energy: -327.649 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.567 local terms energy: -159.057937 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -38.813 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -391.460477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.460477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.537755 (E_RNA) where: Base-Base interactions energy: -232.718 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.221 local terms energy: -158.598825 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -382.290587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.290587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494730 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.805 local terms energy: -144.174135 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -282.430694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.433626 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -82.363 Base-Backbone interact. energy: -1.279 local terms energy: -125.773062 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -259.589862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.589862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723776 (E_RNA) where: Base-Base interactions energy: -152.580 where: short stacking energy: -66.475 Base-Backbone interact. energy: -0.902 local terms energy: -106.242006 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -6.776 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -249.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.020601 (E_RNA) where: Base-Base interactions energy: -135.275 where: short stacking energy: -68.706 Base-Backbone interact. energy: -1.227 local terms energy: -113.518802 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -560.536493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582857 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -163.000 Base-Backbone interact. energy: 1.645 local terms energy: -191.113198 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.070 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -535.309584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.309584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362475 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.517 local terms energy: -184.365925 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -535.788693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858645 (E_RNA) where: Base-Base interactions energy: -352.531 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.679 local terms energy: -184.007173 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -530.297274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.297274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308522 (E_RNA) where: Base-Base interactions energy: -353.972 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.855 local terms energy: -175.481341 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.779 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -483.631990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.870548 (E_RNA) where: Base-Base interactions energy: -329.147 where: short stacking energy: -134.336 Base-Backbone interact. energy: 1.365 local terms energy: -156.087709 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -399.290773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331192 (E_RNA) where: Base-Base interactions energy: -242.619 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.362 local terms energy: -156.350406 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -369.106104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340019 (E_RNA) where: Base-Base interactions energy: -219.884 where: short stacking energy: -116.125 Base-Backbone interact. energy: 0.333 local terms energy: -149.789539 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -280.101111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.101111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.546772 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -86.690 Base-Backbone interact. energy: 0.004 local terms energy: -132.333338 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -6.462 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -264.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.896610 (E_RNA) where: Base-Base interactions energy: -143.107 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.064 local terms energy: -121.725617 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -14.133 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -241.997547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.997547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.310582 (E_RNA) where: Base-Base interactions energy: -136.405 where: short stacking energy: -66.237 Base-Backbone interact. energy: 0.648 local terms energy: -106.553377 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -7.847 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: 181 Temperature: 0.900000 Total energy: -546.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124669 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.060 local terms energy: -198.028700 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -50.565 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -564.475156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475156 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.413 local terms energy: -184.475829 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -57.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -540.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698696 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -165.721 Base-Backbone interact. energy: -1.293 local terms energy: -182.973030 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -523.680530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.680530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.680530 (E_RNA) where: Base-Base interactions energy: -336.555 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.702 local terms energy: -186.422915 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -461.444139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586427 (E_RNA) where: Base-Base interactions energy: -307.639 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.374 local terms energy: -153.572737 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -37.502 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -385.948120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008057 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.167 local terms energy: -157.288860 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -373.033011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080642 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -107.749 Base-Backbone interact. energy: -1.124 local terms energy: -142.082530 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -282.611096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703631 (E_RNA) where: Base-Base interactions energy: -157.924 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.535 local terms energy: -124.244509 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -271.798312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850323 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.080 local terms energy: -117.069967 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -23.145 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -252.236002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237329 (E_RNA) where: Base-Base interactions energy: -138.201 where: short stacking energy: -64.640 Base-Backbone interact. energy: -1.284 local terms energy: -112.751860 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -590.729815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806391 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.156 local terms energy: -204.346468 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -58.588 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -540.644770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712840 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.936 local terms energy: -181.797283 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -543.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532776 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.159 local terms energy: -168.902570 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -523.058290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.119017 (E_RNA) where: Base-Base interactions energy: -339.321 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.572 local terms energy: -183.226566 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.127 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -455.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.016718 (E_RNA) where: Base-Base interactions energy: -291.796 where: short stacking energy: -132.729 Base-Backbone interact. energy: -0.578 local terms energy: -163.642402 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -394.785628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.785628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.872899 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.239 local terms energy: -151.239989 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -35.163 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -392.504651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593020 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -115.965 Base-Backbone interact. energy: -1.257 local terms energy: -153.967208 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -264.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180946 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.135 local terms energy: -122.072804 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -6.900 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -262.522439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742848 (E_RNA) where: Base-Base interactions energy: -165.210 where: short stacking energy: -80.991 Base-Backbone interact. energy: 1.637 local terms energy: -99.169764 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -263.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617902 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -71.515 Base-Backbone interact. energy: -0.780 local terms energy: -114.611819 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -588.653829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682481 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.174 local terms energy: -197.826472 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -558.154630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181828 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -154.868 Base-Backbone interact. energy: 0.676 local terms energy: -184.409771 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -539.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297532 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -162.642 Base-Backbone interact. energy: 3.178 local terms energy: -190.693728 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.084 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -528.184977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.222566 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.407 local terms energy: -155.609718 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -41.699 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -476.196292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.375417 (E_RNA) where: Base-Base interactions energy: -308.498 where: short stacking energy: -127.044 Base-Backbone interact. energy: 1.278 local terms energy: -169.154720 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -37.510 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -402.248287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.248287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252042 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -124.786 Base-Backbone interact. energy: -1.620 local terms energy: -150.598831 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -378.619905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661276 (E_RNA) where: Base-Base interactions energy: -229.452 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.130 local terms energy: -149.078623 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -31.140 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -295.124600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272140 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -81.045 Base-Backbone interact. energy: -1.303 local terms energy: -135.417493 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -15.514 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -255.741466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.030702 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -65.814 Base-Backbone interact. energy: 0.001 local terms energy: -119.472345 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -7.642 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -281.943071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.085311 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.271 local terms energy: -122.089312 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -568.963125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985239 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.234 local terms energy: -181.816566 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -572.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460999 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.011 local terms energy: -190.984927 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -543.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426391 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.187 local terms energy: -191.089540 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -518.284879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418143 (E_RNA) where: Base-Base interactions energy: -340.387 where: short stacking energy: -152.922 Base-Backbone interact. energy: -1.388 local terms energy: -176.642782 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -42.968 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: 184 Temperature: 1.100000 Total energy: -478.150612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184516 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.363 local terms energy: -170.900584 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -41.997 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -380.124842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156124 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.449 local terms energy: -146.406719 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -26.059 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -363.072795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.115749 (E_RNA) where: Base-Base interactions energy: -218.645 where: short stacking energy: -104.304 Base-Backbone interact. energy: 0.539 local terms energy: -145.008914 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -266.493085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.493085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.493085 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.486 local terms energy: -124.779706 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -12.881 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -268.207426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292505 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -67.110 Base-Backbone interact. energy: -1.248 local terms energy: -129.343920 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -7.368 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -269.946433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.946433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.018462 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.283 local terms energy: -120.679043 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -8.549 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -581.383864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666073 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -172.933 Base-Backbone interact. energy: 0.103 local terms energy: -197.367147 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -559.125943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177281 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -172.410 Base-Backbone interact. energy: 0.095 local terms energy: -198.268751 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -536.055915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131614 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -143.267 Base-Backbone interact. energy: -1.641 local terms energy: -190.190266 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -525.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.843559 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.335 local terms energy: -174.074148 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -486.450027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.450027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499371 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.515 local terms energy: -168.645541 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -35.261 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -384.441291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.619969 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.440 local terms energy: -151.882710 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -34.047 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -353.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721373 (E_RNA) where: Base-Base interactions energy: -208.810 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.367 local terms energy: -144.544144 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -21.250 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -313.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990462 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.348 local terms energy: -129.774468 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -18.919 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -269.967877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.967877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.129937 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -74.787 Base-Backbone interact. energy: 0.002 local terms energy: -126.244424 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -13.711 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -253.445877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.445877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.699455 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.085 local terms energy: -106.693829 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -585.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216243 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.142 local terms energy: -191.337608 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -552.439573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626978 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.049 local terms energy: -191.176308 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -545.206271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229330 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.037 local terms energy: -192.954797 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -53.819 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -536.538408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538408 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -149.306 Base-Backbone interact. energy: 0.325 local terms energy: -195.273864 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -490.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.393887 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.242 local terms energy: -184.921116 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -378.266230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.266230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351324 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.296 local terms energy: -153.099395 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -25.602 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -360.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829784 (E_RNA) where: Base-Base interactions energy: -201.214 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.508 local terms energy: -159.108024 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -289.379329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.379329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.571178 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -76.759 Base-Backbone interact. energy: 0.401 local terms energy: -123.582030 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -290.699311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.815532 (E_RNA) where: Base-Base interactions energy: -178.560 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.462 local terms energy: -111.793629 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -252.896082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.896082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.003172 (E_RNA) where: Base-Base interactions energy: -131.218 where: short stacking energy: -79.983 Base-Backbone interact. energy: 0.671 local terms energy: -123.456375 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -568.134702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157653 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.399 local terms energy: -198.224683 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -560.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574016 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -174.557 Base-Backbone interact. energy: 2.140 local terms energy: -194.942252 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -526.789449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.789449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789449 (E_RNA) where: Base-Base interactions energy: -348.217 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.007 local terms energy: -178.565240 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -521.618140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.618140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748262 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -148.804 Base-Backbone interact. energy: 1.307 local terms energy: -173.231433 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.763 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -512.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431506 (E_RNA) where: Base-Base interactions energy: -329.186 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.704 local terms energy: -182.541367 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -382.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843970 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.374 local terms energy: -155.772256 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -336.381228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.404600 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -92.322 Base-Backbone interact. energy: 0.233 local terms energy: -147.133837 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -318.504920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.504920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.544234 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -85.776 Base-Backbone interact. energy: 1.277 local terms energy: -133.407189 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -25.353 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -275.513979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.513979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.589584 (E_RNA) where: Base-Base interactions energy: -157.971 where: short stacking energy: -71.575 Base-Backbone interact. energy: -1.121 local terms energy: -116.497540 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -252.357819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.357819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.625767 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.294 local terms energy: -118.675625 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -575.139412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227333 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.083 local terms energy: -208.464035 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -55.351 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -551.527725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574975 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.071 local terms energy: -190.075643 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -43.708 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -529.216504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237614 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.588 local terms energy: -188.297159 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -518.007855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062856 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.355 local terms energy: -177.999119 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -43.341 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -519.585514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728626 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.179 local terms energy: -170.272885 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.825 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -380.224802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.224802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.328498 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.274 local terms energy: -138.741908 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -32.965 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -326.761016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.761016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.959945 (E_RNA) where: Base-Base interactions energy: -198.954 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.378 local terms energy: -127.627964 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -17.780 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -331.578375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.578375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.718465 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.187 local terms energy: -144.186987 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -249.819300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.870484 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.752 local terms energy: -111.947632 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -1.356 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -264.094785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.094785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.117484 (E_RNA) where: Base-Base interactions energy: -144.122 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.801 local terms energy: -119.194246 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -568.976096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.976096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976096 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.030 local terms energy: -197.625774 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -550.873514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062060 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -163.213 Base-Backbone interact. energy: 0.084 local terms energy: -190.104398 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -540.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295740 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.410 local terms energy: -181.471112 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -47.122 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -517.176062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.176062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234793 (E_RNA) where: Base-Base interactions energy: -352.881 where: short stacking energy: -150.436 Base-Backbone interact. energy: -1.724 local terms energy: -162.630429 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -41.434 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -511.198681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357731 (E_RNA) where: Base-Base interactions energy: -330.895 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.086 local terms energy: -180.376475 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.251 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -382.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.676090 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.035 local terms energy: -148.204982 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -22.840 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -303.535348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.535348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.844075 (E_RNA) where: Base-Base interactions energy: -168.363 where: short stacking energy: -98.601 Base-Backbone interact. energy: 0.880 local terms energy: -136.361557 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -25.173 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -334.273481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.273481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.353138 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -100.027 Base-Backbone interact. energy: 1.556 local terms energy: -133.178499 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -274.392754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.424838 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.686 local terms energy: -117.323200 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -15.388 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -252.996204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.996204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268899 (E_RNA) where: Base-Base interactions energy: -136.313 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.595 local terms energy: -116.360818 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -4.685 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -554.133196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200450 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.213 local terms energy: -192.928796 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -564.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545570 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.640 local terms energy: -195.279545 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -56.118 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -532.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713840 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.414 local terms energy: -183.834458 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -496.094928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.150030 (E_RNA) where: Base-Base interactions energy: -313.454 where: short stacking energy: -154.513 Base-Backbone interact. energy: 0.322 local terms energy: -183.018823 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -43.263 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -478.242817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.242817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.261896 (E_RNA) where: Base-Base interactions energy: -317.925 where: short stacking energy: -149.100 Base-Backbone interact. energy: 1.429 local terms energy: -161.766132 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -376.115579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.115579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123211 (E_RNA) where: Base-Base interactions energy: -223.319 where: short stacking energy: -109.484 Base-Backbone interact. energy: -1.407 local terms energy: -151.397271 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -320.129228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.129228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.229926 (E_RNA) where: Base-Base interactions energy: -185.442 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.585 local terms energy: -134.202159 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -275.579788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.579788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.595987 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -85.671 Base-Backbone interact. energy: -1.943 local terms energy: -131.735184 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -265.926587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.926587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.088039 (E_RNA) where: Base-Base interactions energy: -148.444 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.206 local terms energy: -117.437609 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -239.369423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.369423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.371247 (E_RNA) where: Base-Base interactions energy: -122.580 where: short stacking energy: -62.239 Base-Backbone interact. energy: -1.626 local terms energy: -115.165240 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -571.808394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973553 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -168.211 Base-Backbone interact. energy: 1.994 local terms energy: -187.055626 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -549.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444524 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -167.657 Base-Backbone interact. energy: 0.412 local terms energy: -187.099924 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -555.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.850288 (E_RNA) where: Base-Base interactions energy: -370.364 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.127 local terms energy: -185.359510 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -56.234 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -521.037535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037535 (E_RNA) where: Base-Base interactions energy: -334.974 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.154 local terms energy: -185.909448 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -467.698357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.698357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150322 (E_RNA) where: Base-Base interactions energy: -298.905 where: short stacking energy: -132.537 Base-Backbone interact. energy: 1.219 local terms energy: -170.463798 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -40.593 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -385.852272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.852272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937349 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.028 local terms energy: -160.042697 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -28.917 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -314.271672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.331181 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -92.751 Base-Backbone interact. energy: -1.604 local terms energy: -149.721950 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -270.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.128154 (E_RNA) where: Base-Base interactions energy: -151.373 where: short stacking energy: -65.985 Base-Backbone interact. energy: -1.064 local terms energy: -117.691188 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -239.013254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.013254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477537 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -63.176 Base-Backbone interact. energy: -0.780 local terms energy: -115.383786 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -251.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.787300 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -63.204 Base-Backbone interact. energy: -1.339 local terms energy: -118.517470 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -7.836 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -563.307688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439261 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -168.828 Base-Backbone interact. energy: 0.124 local terms energy: -187.109800 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.297 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -556.379946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379946 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.138 local terms energy: -198.650431 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -536.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016477 (E_RNA) where: Base-Base interactions energy: -340.692 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.154 local terms energy: -196.170242 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -539.272527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.272527 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.111 local terms energy: -175.869030 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -457.980380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035836 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.402 local terms energy: -169.277761 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -39.377 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -386.559240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.559240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.580833 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.923 local terms energy: -164.782780 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -312.914345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.914345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.933528 (E_RNA) where: Base-Base interactions energy: -178.863 where: short stacking energy: -80.865 Base-Backbone interact. energy: -1.128 local terms energy: -132.943022 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -289.543250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.776686 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.952 local terms energy: -125.484417 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -248.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.587859 (E_RNA) where: Base-Base interactions energy: -135.230 where: short stacking energy: -66.163 Base-Backbone interact. energy: 1.028 local terms energy: -114.386424 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -230.369527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.369527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453611 (E_RNA) where: Base-Base interactions energy: -127.854 where: short stacking energy: -51.808 Base-Backbone interact. energy: 1.529 local terms energy: -104.127843 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -562.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027141 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.506 local terms energy: -185.865821 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -561.276920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319810 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.389 local terms energy: -191.014688 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -525.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685768 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.353 local terms energy: -196.807712 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -531.643564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723888 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -170.093 Base-Backbone interact. energy: 0.556 local terms energy: -173.370678 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -482.651701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690802 (E_RNA) where: Base-Base interactions energy: -320.409 where: short stacking energy: -139.075 Base-Backbone interact. energy: 0.796 local terms energy: -163.077307 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -410.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483812 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.596 local terms energy: -167.053668 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -315.532116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.532116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.605463 (E_RNA) where: Base-Base interactions energy: -175.059 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.733 local terms energy: -139.813209 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -296.491598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.690656 (E_RNA) where: Base-Base interactions energy: -177.779 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.970 local terms energy: -117.941128 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -271.212311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.212311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.283155 (E_RNA) where: Base-Base interactions energy: -152.402 where: short stacking energy: -68.119 Base-Backbone interact. energy: -1.221 local terms energy: -117.660877 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -253.100874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.100874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.232774 (E_RNA) where: Base-Base interactions energy: -144.895 where: short stacking energy: -61.109 Base-Backbone interact. energy: -0.525 local terms energy: -107.812992 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: 5.543 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -568.830905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905045 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.048 local terms energy: -189.914287 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.521 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -540.720963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833962 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.220 local terms energy: -186.370036 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.163 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -532.740690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.740690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.743167 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.272 local terms energy: -180.723130 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -508.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752530 (E_RNA) where: Base-Base interactions energy: -327.029 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.216 local terms energy: -181.507692 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -509.160668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.160668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.160668 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.309 local terms energy: -172.608983 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -377.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979194 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.406 local terms energy: -143.496916 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -337.381707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.381707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.603061 (E_RNA) where: Base-Base interactions energy: -205.920 where: short stacking energy: -101.935 Base-Backbone interact. energy: 1.094 local terms energy: -132.777260 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -13.503 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -275.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.047178 (E_RNA) where: Base-Base interactions energy: -144.235 where: short stacking energy: -74.086 Base-Backbone interact. energy: 0.198 local terms energy: -131.009704 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -256.102075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.102075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.311871 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.272 local terms energy: -114.135856 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -246.271434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.271434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.385590 (E_RNA) where: Base-Base interactions energy: -128.093 where: short stacking energy: -71.982 Base-Backbone interact. energy: -1.239 local terms energy: -117.054060 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -578.334949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342846 (E_RNA) where: Base-Base interactions energy: -385.351 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.294 local terms energy: -192.698045 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -544.081089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081089 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.230 local terms energy: -189.899110 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -537.227873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234855 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.552 local terms energy: -187.374595 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -46.957 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -538.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492156 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.884 local terms energy: -178.375753 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -515.273869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279014 (E_RNA) where: Base-Base interactions energy: -341.599 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.567 local terms energy: -173.113029 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -41.995 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -405.326829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.326829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.408996 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.428 local terms energy: -158.980779 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -44.646 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -320.722859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722859 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.432 local terms energy: -136.976171 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -287.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.194099 (E_RNA) where: Base-Base interactions energy: -150.795 where: short stacking energy: -85.054 Base-Backbone interact. energy: 0.647 local terms energy: -137.045721 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -251.703389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.703389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.717426 (E_RNA) where: Base-Base interactions energy: -134.669 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.409 local terms energy: -116.639959 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -253.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.723259 (E_RNA) where: Base-Base interactions energy: -137.303 where: short stacking energy: -68.052 Base-Backbone interact. energy: 0.507 local terms energy: -116.926681 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -560.624756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690887 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.107 local terms energy: -193.524274 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -57.706 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -555.798024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875932 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -164.096 Base-Backbone interact. energy: 0.439 local terms energy: -186.286415 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.840 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.035676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.035676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165755 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.030 local terms energy: -172.568317 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -522.332789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.332789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344552 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.414 local terms energy: -177.316189 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.566 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -506.351683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.367724 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.552 local terms energy: -174.254070 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -411.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.399433 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -117.362 Base-Backbone interact. energy: 0.217 local terms energy: -158.781267 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -313.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588267 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -99.879 Base-Backbone interact. energy: 1.053 local terms energy: -130.501166 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -270.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595640 (E_RNA) where: Base-Base interactions energy: -157.545 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.374 local terms energy: -112.676226 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -292.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.910327 (E_RNA) where: Base-Base interactions energy: -159.326 where: short stacking energy: -93.646 Base-Backbone interact. energy: 1.167 local terms energy: -134.751053 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -10.263 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -233.334252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.334252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.881954 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -65.802 Base-Backbone interact. energy: 1.799 local terms energy: -103.020326 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -10.820 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -553.804506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833009 (E_RNA) where: Base-Base interactions energy: -363.986 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.078 local terms energy: -189.768690 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -551.017087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069994 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.353 local terms energy: -182.932551 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -554.021595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240654 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.276 local terms energy: -184.171927 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -54.664 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -521.042665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070208 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -163.032 Base-Backbone interact. energy: 0.951 local terms energy: -183.165772 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -522.174378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255643 (E_RNA) where: Base-Base interactions energy: -348.890 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.125 local terms energy: -173.240862 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -397.413155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419085 (E_RNA) where: Base-Base interactions energy: -242.252 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.213 local terms energy: -154.954103 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -344.026192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.026192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.026192 (E_RNA) where: Base-Base interactions energy: -209.558 where: short stacking energy: -109.197 Base-Backbone interact. energy: 1.887 local terms energy: -136.355127 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -300.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.664754 (E_RNA) where: Base-Base interactions energy: -172.666 where: short stacking energy: -87.104 Base-Backbone interact. energy: 0.765 local terms energy: -128.764052 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -276.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202274 (E_RNA) where: Base-Base interactions energy: -147.568 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.456 local terms energy: -128.178471 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -249.509931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.518887 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.328 local terms energy: -126.119179 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -9.361 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -560.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393922 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.050 local terms energy: -191.627102 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.679 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -559.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316886 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.428 local terms energy: -168.249944 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -44.220 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: 198 Temperature: 1.000000 Total energy: -550.324129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378486 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -174.619 Base-Backbone interact. energy: 0.439 local terms energy: -186.595121 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.943 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -530.184596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.184596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.184596 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.262 local terms energy: -181.844473 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -510.448846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448846 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.330 local terms energy: -179.536413 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -405.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.736233 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.194 local terms energy: -151.522871 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -26.581 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -311.418446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.418446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457288 (E_RNA) where: Base-Base interactions energy: -166.577 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.243 local terms energy: -144.637510 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -331.200595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.377379 (E_RNA) where: Base-Base interactions energy: -184.470 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.674 local terms energy: -146.233263 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -21.838 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -258.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.948501 (E_RNA) where: Base-Base interactions energy: -146.378 where: short stacking energy: -63.422 Base-Backbone interact. energy: 1.685 local terms energy: -114.254713 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -270.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.309514 (E_RNA) where: Base-Base interactions energy: -147.863 where: short stacking energy: -70.304 Base-Backbone interact. energy: -1.362 local terms energy: -121.084181 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -558.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696162 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.230 local terms energy: -186.601048 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -545.726447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771755 (E_RNA) where: Base-Base interactions energy: -356.217 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.608 local terms energy: -188.946459 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -43.528 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -543.628295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.628295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875107 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.298 local terms energy: -181.428153 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -42.487 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -523.371354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502527 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.308 local terms energy: -168.282995 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -474.215115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422196 (E_RNA) where: Base-Base interactions energy: -300.492 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.397 local terms energy: -173.533748 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.056 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -393.412395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.412395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.465772 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.720 local terms energy: -156.852623 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -23.899 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -334.128380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.128380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158643 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.713 local terms energy: -137.156339 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -398.487336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.487336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.503229 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.209 local terms energy: -164.291625 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -252.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.733632 (E_RNA) where: Base-Base interactions energy: -137.813 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.470 local terms energy: -114.450407 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -15.377 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -252.221006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.221006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322937 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -68.135 Base-Backbone interact. energy: -1.117 local terms energy: -116.955155 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -2.943 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -549.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922260 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.139 local terms energy: -192.079287 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -550.884539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161325 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.191 local terms energy: -179.067790 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.030 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: 200 Temperature: 1.000000 Total energy: -541.078892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190117 (E_RNA) where: Base-Base interactions energy: -356.251 where: short stacking energy: -165.435 Base-Backbone interact. energy: 0.973 local terms energy: -185.912556 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -530.378201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.378201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378201 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.603 local terms energy: -174.208097 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -500.383429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.463875 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -159.764 Base-Backbone interact. energy: 1.880 local terms energy: -170.123124 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -396.385704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.385704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.594071 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.090 local terms energy: -159.382413 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -26.628 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -379.926202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.926202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035679 (E_RNA) where: Base-Base interactions energy: -219.764 where: short stacking energy: -101.886 Base-Backbone interact. energy: 2.177 local terms energy: -162.448593 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -306.280347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323811 (E_RNA) where: Base-Base interactions energy: -188.821 where: short stacking energy: -89.571 Base-Backbone interact. energy: 3.069 local terms energy: -120.571674 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -256.251106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.251106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.251106 (E_RNA) where: Base-Base interactions energy: -136.013 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.589 local terms energy: -119.649397 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -273.176023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.176023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.447987 (E_RNA) where: Base-Base interactions energy: -164.759 where: short stacking energy: -66.613 Base-Backbone interact. energy: -1.269 local terms energy: -107.419437 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -10.694 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -559.013956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104851 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.034 local terms energy: -195.637235 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -551.766733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891342 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.168 local terms energy: -185.806414 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -48.750 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -537.901861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913260 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.250 local terms energy: -182.668056 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.309 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -514.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967279 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.384 local terms energy: -165.125784 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -488.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600610 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -140.586 Base-Backbone interact. energy: -1.420 local terms energy: -185.057683 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -45.929 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -396.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.428437 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.460 local terms energy: -154.817973 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -385.075906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.075906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075906 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.199 local terms energy: -137.408807 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -299.631689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.867203 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.454 local terms energy: -122.707184 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -10.515 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -299.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.285904 (E_RNA) where: Base-Base interactions energy: -173.601 where: short stacking energy: -72.601 Base-Backbone interact. energy: -1.460 local terms energy: -124.224431 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -255.960159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.026598 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.583 local terms energy: -115.249073 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -563.562158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599728 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.004 local terms energy: -193.715534 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -562.780710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982159 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.448 local terms energy: -196.294074 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -56.529 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -519.127865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.127865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153085 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.278 local terms energy: -173.547383 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -531.235004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.235004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268353 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -158.902 Base-Backbone interact. energy: 1.000 local terms energy: -187.136948 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -386.271552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.271552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271552 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.168 local terms energy: -152.817801 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -442.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813372 (E_RNA) where: Base-Base interactions energy: -279.604 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.213 local terms energy: -162.996317 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -341.047470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.089240 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.414 local terms energy: -136.714766 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -368.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.420249 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -105.808 Base-Backbone interact. energy: -4.379 local terms energy: -136.927662 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -283.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273028 (E_RNA) where: Base-Base interactions energy: -164.207 where: short stacking energy: -77.644 Base-Backbone interact. energy: 0.657 local terms energy: -120.722943 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -283.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.500090 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.887 local terms energy: -133.710981 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -556.248917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257819 (E_RNA) where: Base-Base interactions energy: -369.890 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.016 local terms energy: -186.351657 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.419 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -545.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.901729 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.023 local terms energy: -191.933734 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -540.331426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438368 (E_RNA) where: Base-Base interactions energy: -343.008 where: short stacking energy: -159.876 Base-Backbone interact. energy: -1.268 local terms energy: -196.162100 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -532.061639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.061639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127177 (E_RNA) where: Base-Base interactions energy: -339.112 where: short stacking energy: -153.657 Base-Backbone interact. energy: 0.165 local terms energy: -193.179908 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -53.496 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -378.534516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.534516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.538624 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.337 local terms energy: -142.928881 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -443.890165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967594 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.043 local terms energy: -150.682412 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -405.902732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.902732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.163555 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -122.652 Base-Backbone interact. energy: -1.058 local terms energy: -144.138157 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.977 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: 203 Temperature: 1.250000 Total energy: -365.233506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.233506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233506 (E_RNA) where: Base-Base interactions energy: -225.311 where: short stacking energy: -99.930 Base-Backbone interact. energy: -0.270 local terms energy: -139.652481 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -25.741 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -275.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.394956 (E_RNA) where: Base-Base interactions energy: -159.696 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.661 local terms energy: -115.037346 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -15.012 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -268.785735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.785735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914394 (E_RNA) where: Base-Base interactions energy: -135.892 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.905 local terms energy: -132.116874 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -552.381235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400180 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.046 local terms energy: -182.397196 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -556.854742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953520 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -159.259 Base-Backbone interact. energy: 0.347 local terms energy: -207.253805 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -59.355 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -557.344271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472754 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.122 local terms energy: -182.460754 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.013 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -489.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.727385 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.875 local terms energy: -176.163947 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -498.739636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791763 (E_RNA) where: Base-Base interactions energy: -332.894 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.040 local terms energy: -165.857727 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -53.982 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -394.127550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370822 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.667 local terms energy: -139.144940 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -27.135 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -378.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145455 (E_RNA) where: Base-Base interactions energy: -242.418 where: short stacking energy: -111.357 Base-Backbone interact. energy: 0.266 local terms energy: -135.992761 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -352.342397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.342397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.370326 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -99.959 Base-Backbone interact. energy: 0.467 local terms energy: -127.370456 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -25.644 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -251.479072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.967662 (E_RNA) where: Base-Base interactions energy: -130.042 where: short stacking energy: -67.563 Base-Backbone interact. energy: -1.216 local terms energy: -120.710488 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -227.238808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.238808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.402074 (E_RNA) where: Base-Base interactions energy: -131.478 where: short stacking energy: -62.118 Base-Backbone interact. energy: 5.734 local terms energy: -101.657130 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -558.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907432 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.512 local terms energy: -188.593120 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -562.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982352 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.037 local terms energy: -190.847336 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -55.027 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -536.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.556530 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.806 local terms energy: -183.943428 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -495.783965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887486 (E_RNA) where: Base-Base interactions energy: -327.612 where: short stacking energy: -142.444 Base-Backbone interact. energy: -1.027 local terms energy: -167.248948 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -486.637970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.645409 (E_RNA) where: Base-Base interactions energy: -309.040 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.110 local terms energy: -177.495166 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -424.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.184136 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.588 local terms energy: -153.829280 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -360.647830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.170090 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.799 local terms energy: -150.796539 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -32.735 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -371.209783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.209783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.410247 (E_RNA) where: Base-Base interactions energy: -222.256 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.761 local terms energy: -148.393429 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -245.103197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.103197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232651 (E_RNA) where: Base-Base interactions energy: -128.419 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.620 local terms energy: -116.193827 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -239.849487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.849487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028800 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -55.243 Base-Backbone interact. energy: -0.099 local terms energy: -125.710249 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -3.524 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -578.220301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266846 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.070 local terms energy: -197.697888 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -53.350 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -534.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.590906 (E_RNA) where: Base-Base interactions energy: -351.405 where: short stacking energy: -157.161 Base-Backbone interact. energy: -1.133 local terms energy: -182.052738 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -543.463311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617778 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -162.832 Base-Backbone interact. energy: -1.240 local terms energy: -192.461211 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -51.099 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -498.967822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.135891 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.141 local terms energy: -175.216777 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -43.809 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -476.132086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.277778 (E_RNA) where: Base-Base interactions energy: -312.052 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.211 local terms energy: -164.014260 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -380.698455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.698455 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.578 local terms energy: -151.103925 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -380.849909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855406 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.782 local terms energy: -150.700627 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -333.080712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.385424 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.355 local terms energy: -131.594010 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -267.135840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.135840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.278993 (E_RNA) where: Base-Base interactions energy: -159.545 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.029 local terms energy: -107.705222 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -258.457068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.457068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.558803 (E_RNA) where: Base-Base interactions energy: -133.540 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.468 local terms energy: -124.551137 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -6.266 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -575.195032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195032 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.181 local terms energy: -198.661978 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.371530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414831 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.167 local terms energy: -195.163677 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -547.514924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607356 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.178 local terms energy: -185.321929 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -499.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151788 (E_RNA) where: Base-Base interactions energy: -324.148 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.054 local terms energy: -174.950385 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -471.251731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.251731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.328868 (E_RNA) where: Base-Base interactions energy: -293.252 where: short stacking energy: -131.731 Base-Backbone interact. energy: -1.703 local terms energy: -176.373943 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -39.097 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: 207 Temperature: 1.150000 Total energy: -394.154509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.296463 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.333 local terms energy: -161.388368 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -25.423 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -358.498046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.498046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.641544 (E_RNA) where: Base-Base interactions energy: -228.893 where: short stacking energy: -110.391 Base-Backbone interact. energy: 1.540 local terms energy: -131.288878 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -278.829062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.829062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.927085 (E_RNA) where: Base-Base interactions energy: -148.347 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.304 local terms energy: -130.277011 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -306.243790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.243790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.281938 (E_RNA) where: Base-Base interactions energy: -174.164 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.753 local terms energy: -131.365553 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -10.341 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -264.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.504533 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -70.326 Base-Backbone interact. energy: -0.437 local terms energy: -123.709871 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -569.353438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357271 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.322 local terms energy: -191.018440 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -557.494426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645319 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.534 local terms energy: -194.955271 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -550.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641374 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.822 local terms energy: -193.066510 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -54.238 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -498.212815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212815 (E_RNA) where: Base-Base interactions energy: -311.059 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.162 local terms energy: -187.315781 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -450.233085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.244142 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.557 local terms energy: -171.103996 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -39.769 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -402.579674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876439 (E_RNA) where: Base-Base interactions energy: -238.332 where: short stacking energy: -99.230 Base-Backbone interact. energy: 0.990 local terms energy: -165.534283 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -331.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581719 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.594 local terms energy: -120.032886 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -277.718292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.718292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.906647 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -72.986 Base-Backbone interact. energy: 0.812 local terms energy: -127.719405 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -255.240813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.565960 (E_RNA) where: Base-Base interactions energy: -135.175 where: short stacking energy: -60.729 Base-Backbone interact. energy: 0.376 local terms energy: -120.767273 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -311.642287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.642287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028275 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.131 local terms energy: -128.693003 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -567.435046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514333 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.037 local terms energy: -205.159870 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -55.387 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -546.173219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173219 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.347 local terms energy: -187.680809 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -540.912908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.912908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.165692 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.011 local terms energy: -182.275087 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -56.773 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -485.415084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542390 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.133 local terms energy: -178.304625 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -434.457305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665407 (E_RNA) where: Base-Base interactions energy: -282.035 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.152 local terms energy: -152.478341 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -32.408 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -345.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.350993 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -92.392 Base-Backbone interact. energy: 0.482 local terms energy: -146.836397 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -14.564 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -332.900036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.949492 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.103 local terms energy: -129.976448 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -265.709882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.803166 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -74.206 Base-Backbone interact. energy: 0.370 local terms energy: -129.616987 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -260.013784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.013784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.041166 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.602 local terms energy: -100.161845 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -8.594 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -273.169309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.256710 (E_RNA) where: Base-Base interactions energy: -155.604 where: short stacking energy: -65.817 Base-Backbone interact. energy: 1.568 local terms energy: -119.220866 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -569.496513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757035 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.011 local terms energy: -195.608692 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -56.457 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -557.830200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861524 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.199 local terms energy: -193.059485 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -558.146957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407551 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.291 local terms energy: -196.039687 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -53.941 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -492.711724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.711724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713712 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -130.995 Base-Backbone interact. energy: 0.758 local terms energy: -179.173413 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -481.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.077610 (E_RNA) where: Base-Base interactions energy: -313.890 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.436 local terms energy: -167.751621 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -353.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.495128 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.424 local terms energy: -135.311031 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -19.345 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -305.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.753051 (E_RNA) where: Base-Base interactions energy: -164.349 where: short stacking energy: -80.882 Base-Backbone interact. energy: 0.273 local terms energy: -141.677074 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -275.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357990 (E_RNA) where: Base-Base interactions energy: -148.612 where: short stacking energy: -83.692 Base-Backbone interact. energy: -1.348 local terms energy: -125.398485 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -10.423 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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -300.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.512076 (E_RNA) where: Base-Base interactions energy: -176.369 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.188 local terms energy: -123.954392 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -266.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.309866 (E_RNA) where: Base-Base interactions energy: -148.515 where: short stacking energy: -71.986 Base-Backbone interact. energy: 0.215 local terms energy: -118.009838 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -14.090 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -583.988508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023338 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.804 local terms energy: -204.974161 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -546.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170721 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -175.777 Base-Backbone interact. energy: 0.931 local terms energy: -178.783805 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.880 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -541.270143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409141 (E_RNA) where: Base-Base interactions energy: -346.241 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.819 local terms energy: -194.348690 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -52.319 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: 211 Temperature: 1.050000 Total energy: -501.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176149 (E_RNA) where: Base-Base interactions energy: -325.549 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.142 local terms energy: -175.484315 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -494.247995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.247995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.616566 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -153.709 Base-Backbone interact. energy: -1.309 local terms energy: -151.333120 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -44.605 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -385.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115418 (E_RNA) where: Base-Base interactions energy: -231.395 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.694 local terms energy: -154.026492 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -19.379 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -320.745480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.745480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775080 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -100.013 Base-Backbone interact. energy: 0.357 local terms energy: -126.264651 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -270.050720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.050720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.215934 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -77.988 Base-Backbone interact. energy: 1.985 local terms energy: -122.338058 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -310.181139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.181139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.617117 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.139 local terms energy: -126.971005 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -12.101 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -261.124593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492438 (E_RNA) where: Base-Base interactions energy: -143.513 where: short stacking energy: -78.138 Base-Backbone interact. energy: -1.282 local terms energy: -116.697370 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -581.210061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403175 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -186.216 Base-Backbone interact. energy: -0.040 local terms energy: -207.614436 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -546.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525053 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -169.336 Base-Backbone interact. energy: 1.001 local terms energy: -194.641610 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -556.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318055 (E_RNA) where: Base-Base interactions energy: -362.987 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.066 local terms energy: -193.265534 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -551.404995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475546 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.103 local terms energy: -192.538676 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -486.171608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.171608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519436 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.045 local terms energy: -157.350420 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -46.378 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -353.767501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.767501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870596 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -99.645 Base-Backbone interact. energy: 1.070 local terms energy: -148.885397 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -318.363253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.363253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.363253 (E_RNA) where: Base-Base interactions energy: -185.126 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.380 local terms energy: -132.857184 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -287.815992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.815992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.888503 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -87.332 Base-Backbone interact. energy: -2.071 local terms energy: -122.980666 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -285.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.993343 (E_RNA) where: Base-Base interactions energy: -158.067 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.894 local terms energy: -127.033019 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -269.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.638371 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.640 local terms energy: -119.653526 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -10.132 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -582.947669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053431 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -185.270 Base-Backbone interact. energy: -0.142 local terms energy: -206.602571 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -61.134 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -556.313473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394261 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.106 local terms energy: -194.348015 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -56.727 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -546.970198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.263670 (E_RNA) where: Base-Base interactions energy: -357.783 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.250 local terms energy: -189.231391 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -532.866489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909221 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -153.718 Base-Backbone interact. energy: 1.608 local terms energy: -183.893490 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -506.113907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252826 (E_RNA) where: Base-Base interactions energy: -333.194 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.126 local terms energy: -172.933479 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -373.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849124 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.644 local terms energy: -141.159263 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -319.384247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.384247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.423227 (E_RNA) where: Base-Base interactions energy: -180.215 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.326 local terms energy: -138.882166 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -311.273953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.273953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529843 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.799 local terms energy: -123.902388 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -15.520 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -274.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.606807 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.100 local terms energy: -117.309282 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -269.260057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.260057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.314993 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -68.423 Base-Backbone interact. energy: 0.128 local terms energy: -129.354558 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -9.862 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -580.132058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132058 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.058 local terms energy: -189.693082 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -540.977406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004305 (E_RNA) where: Base-Base interactions energy: -352.430 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.637 local terms energy: -187.937863 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -536.113100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139692 (E_RNA) where: Base-Base interactions energy: -355.949 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.361 local terms energy: -179.829299 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -521.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242092 (E_RNA) where: Base-Base interactions energy: -345.008 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.044 local terms energy: -176.189903 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -497.799780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.909139 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -142.604 Base-Backbone interact. energy: 2.921 local terms energy: -188.786663 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -376.045148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.045148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057198 (E_RNA) where: Base-Base interactions energy: -228.061 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.389 local terms energy: -147.607883 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -343.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526518 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.108 local terms energy: -145.693542 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -28.709 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -296.306741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.306741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400345 (E_RNA) where: Base-Base interactions energy: -164.594 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.337 local terms energy: -131.469449 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -286.266581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.266581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.557571 (E_RNA) where: Base-Base interactions energy: -179.014 where: short stacking energy: -80.219 Base-Backbone interact. energy: 0.325 local terms energy: -107.868905 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -6.533 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -278.146870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.208657 (E_RNA) where: Base-Base interactions energy: -171.139 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.608 local terms energy: -106.462170 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -568.697892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785709 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -165.663 Base-Backbone interact. energy: 0.925 local terms energy: -192.566463 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -54.492 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -567.376624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409492 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.071 local terms energy: -194.081880 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -544.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401779 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -163.908 Base-Backbone interact. energy: 0.765 local terms energy: -184.196346 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -530.642799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669257 (E_RNA) where: Base-Base interactions energy: -335.636 where: short stacking energy: -147.620 Base-Backbone interact. energy: -1.048 local terms energy: -193.984862 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -479.615074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.615074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.690175 (E_RNA) where: Base-Base interactions energy: -314.212 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.208 local terms energy: -165.269730 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -43.693 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -362.929114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.929114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.009081 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.611 local terms energy: -162.978293 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -345.307634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.307634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.317215 (E_RNA) where: Base-Base interactions energy: -211.292 where: short stacking energy: -97.846 Base-Backbone interact. energy: 0.172 local terms energy: -134.196842 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -313.805745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.805745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.910755 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -100.290 Base-Backbone interact. energy: 1.911 local terms energy: -116.326323 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -272.799583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.799583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.339076 (E_RNA) where: Base-Base interactions energy: -156.847 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.531 local terms energy: -115.960708 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -11.310 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -254.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.884192 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -75.931 Base-Backbone interact. energy: 1.873 local terms energy: -116.826082 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -570.614968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620278 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.054 local terms energy: -197.804802 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -569.362275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362275 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -178.996 Base-Backbone interact. energy: -0.017 local terms energy: -187.300488 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -551.494927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521529 (E_RNA) where: Base-Base interactions energy: -361.897 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.232 local terms energy: -189.393318 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -58.815 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -516.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.228990 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -138.715 Base-Backbone interact. energy: -1.170 local terms energy: -179.465996 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -42.221 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -484.377786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412183 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.559 local terms energy: -179.958695 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -35.652 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -396.044109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.044109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305648 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -128.297 Base-Backbone interact. energy: -1.094 local terms energy: -145.217470 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -373.235358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.274836 (E_RNA) where: Base-Base interactions energy: -221.614 where: short stacking energy: -96.540 Base-Backbone interact. energy: 1.021 local terms energy: -152.682726 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -315.629309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.629309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.721409 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -91.854 Base-Backbone interact. energy: 2.496 local terms energy: -129.692937 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -278.782715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.782715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.813638 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.906 local terms energy: -113.239871 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -266.428275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.429135 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -79.600 Base-Backbone interact. energy: 1.070 local terms energy: -117.591833 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -555.956231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990621 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.377 local terms energy: -189.592369 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -560.978809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997348 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -166.334 Base-Backbone interact. energy: 0.176 local terms energy: -194.723663 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -548.545983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545983 (E_RNA) where: Base-Base interactions energy: -361.593 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.171 local terms energy: -186.782174 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -512.994155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080458 (E_RNA) where: Base-Base interactions energy: -348.659 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.157 local terms energy: -164.263893 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -481.715811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.715811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227345 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.062 local terms energy: -169.200766 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -43.056 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -368.745545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.807964 (E_RNA) where: Base-Base interactions energy: -218.713 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.856 local terms energy: -149.238757 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.720 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -377.751509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.751509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097582 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.910 local terms energy: -155.551078 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -30.309 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -302.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.962776 (E_RNA) where: Base-Base interactions energy: -177.238 where: short stacking energy: -87.186 Base-Backbone interact. energy: 0.482 local terms energy: -126.206516 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -17.074 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -258.155223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.155223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.189142 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.952 local terms energy: -111.800680 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -9.580 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: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -251.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106165 (E_RNA) where: Base-Base interactions energy: -137.114 where: short stacking energy: -56.971 Base-Backbone interact. energy: 0.032 local terms energy: -114.023617 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -3.426 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -567.246286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545530 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -156.932 Base-Backbone interact. energy: -1.916 local terms energy: -190.155743 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -549.444370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453000 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.270 local terms energy: -187.238747 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -541.573323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709925 (E_RNA) where: Base-Base interactions energy: -357.238 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.005 local terms energy: -184.466518 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -501.946402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.946402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031518 (E_RNA) where: Base-Base interactions energy: -344.727 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.226 local terms energy: -157.079167 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -501.427443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427443 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.626 local terms energy: -173.646993 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -359.322044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.322044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414683 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -95.119 Base-Backbone interact. energy: 0.229 local terms energy: -145.240595 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -24.782 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -341.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.810491 (E_RNA) where: Base-Base interactions energy: -204.784 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.353 local terms energy: -136.673701 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -309.808209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.808209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.921035 (E_RNA) where: Base-Base interactions energy: -182.219 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.650 local terms energy: -127.051725 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -14.009 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: 218 Temperature: 1.300000 Total energy: -265.750586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.750586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761084 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.110 local terms energy: -127.273401 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -260.050678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.050678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.088032 (E_RNA) where: Base-Base interactions energy: -140.847 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.677 local terms energy: -118.563350 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -575.907671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083823 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.143 local terms energy: -197.460776 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -565.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891548 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.208 local terms energy: -191.182949 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -539.262889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.321060 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.409 local terms energy: -183.729468 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -522.772120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772120 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.523 local terms energy: -180.786942 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -466.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.977572 (E_RNA) where: Base-Base interactions energy: -314.552 where: short stacking energy: -124.480 Base-Backbone interact. energy: 3.028 local terms energy: -155.453468 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -346.986567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.986567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.084522 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.301 local terms energy: -126.424260 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -23.931 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -322.720561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.720561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851674 (E_RNA) where: Base-Base interactions energy: -195.905 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.390 local terms energy: -126.557091 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -294.908908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.908908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.909236 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.183 local terms energy: -127.544931 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -16.990 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -306.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264631 (E_RNA) where: Base-Base interactions energy: -177.998 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.764 local terms energy: -127.502421 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -22.428 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -257.947837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036442 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -55.861 Base-Backbone interact. energy: -1.324 local terms energy: -113.309725 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -6.497 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -570.397168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403312 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.103 local terms energy: -186.228677 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -551.307002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343121 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.154 local terms energy: -198.076035 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -532.677597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780623 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -146.715 Base-Backbone interact. energy: 0.023 local terms energy: -176.442935 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -523.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172149 (E_RNA) where: Base-Base interactions energy: -343.122 where: short stacking energy: -165.434 Base-Backbone interact. energy: 0.442 local terms energy: -180.491517 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -53.652 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -464.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701169 (E_RNA) where: Base-Base interactions energy: -301.829 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.163 local terms energy: -162.709338 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -377.735433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.735433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869946 (E_RNA) where: Base-Base interactions energy: -237.384 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.644 local terms energy: -139.842075 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -21.182 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -322.777177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.777177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858351 (E_RNA) where: Base-Base interactions energy: -186.611 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.517 local terms energy: -135.729927 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -293.614211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.614211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.649114 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.074 local terms energy: -110.334790 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -252.434729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.434729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.594072 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.584 local terms energy: -108.141998 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -246.815108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.815108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.843656 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.677 local terms energy: -110.309145 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -11.376 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -578.694790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764127 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.650 local terms energy: -198.163875 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -56.618 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -553.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845032 (E_RNA) where: Base-Base interactions energy: -364.998 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.055 local terms energy: -188.791977 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.916 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: 221 Temperature: 1.000000 Total energy: -542.552789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597947 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -155.010 Base-Backbone interact. energy: 0.172 local terms energy: -186.256707 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -512.027862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099269 (E_RNA) where: Base-Base interactions energy: -341.313 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.105 local terms energy: -170.681520 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -454.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.007737 (E_RNA) where: Base-Base interactions energy: -302.475 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.170 local terms energy: -152.362353 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -358.159097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.190291 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -102.547 Base-Backbone interact. energy: -1.298 local terms energy: -139.711360 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -27.804 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -350.707296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.707296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.841900 (E_RNA) where: Base-Base interactions energy: -205.471 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.469 local terms energy: -144.901283 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -26.041 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -316.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.532754 (E_RNA) where: Base-Base interactions energy: -185.100 where: short stacking energy: -98.665 Base-Backbone interact. energy: -1.048 local terms energy: -130.384701 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -17.878 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -274.651292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.651292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.726883 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.657 local terms energy: -127.950653 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -248.499705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.499705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.548684 (E_RNA) where: Base-Base interactions energy: -121.705 where: short stacking energy: -50.966 Base-Backbone interact. energy: 0.164 local terms energy: -127.007542 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -558.515120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586623 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.748 local terms energy: -200.983376 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -53.040 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -562.133035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137542 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.977 local terms energy: -187.984696 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -528.784967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.784967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870452 (E_RNA) where: Base-Base interactions energy: -350.993 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.113 local terms energy: -177.764305 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -46.465 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -489.547449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.547449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588551 (E_RNA) where: Base-Base interactions energy: -318.424 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.173 local terms energy: -170.991468 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -44.366 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: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -495.874177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.874177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.041531 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -145.973 Base-Backbone interact. energy: 0.676 local terms energy: -166.711834 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -340.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.303769 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.134 local terms energy: -147.034666 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -306.964611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.964611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.472368 (E_RNA) where: Base-Base interactions energy: -181.715 where: short stacking energy: -87.227 Base-Backbone interact. energy: 0.524 local terms energy: -126.282032 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -13.677 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -317.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.262676 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -81.410 Base-Backbone interact. energy: -1.255 local terms energy: -126.033536 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -280.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.159049 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -72.531 Base-Backbone interact. energy: 1.131 local terms energy: -124.851349 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -250.646415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.646415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849816 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.432 local terms energy: -115.136834 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -579.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346862 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.759 local terms energy: -201.406515 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -551.274128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350422 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.047 local terms energy: -195.957065 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -53.283 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -564.710155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717780 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -167.083 Base-Backbone interact. energy: 0.335 local terms energy: -202.011870 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -492.790524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.790524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807161 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.810 local terms energy: -160.930099 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -470.189200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.189200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.224584 (E_RNA) where: Base-Base interactions energy: -310.845 where: short stacking energy: -127.015 Base-Backbone interact. energy: 1.439 local terms energy: -160.818440 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.281 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -338.754072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754072 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.104 local terms energy: -129.857367 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -358.108559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.108559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.572314 (E_RNA) where: Base-Base interactions energy: -208.241 where: short stacking energy: -87.156 Base-Backbone interact. energy: -1.379 local terms energy: -148.952108 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -20.427 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -323.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.358118 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.414 local terms energy: -125.318027 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -267.570162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.570162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.626133 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.392 local terms energy: -121.587922 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -250.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.426461 (E_RNA) where: Base-Base interactions energy: -148.542 where: short stacking energy: -77.633 Base-Backbone interact. energy: -0.518 local terms energy: -101.365604 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -551.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128142 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.089 local terms energy: -192.781439 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -567.302190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420998 (E_RNA) where: Base-Base interactions energy: -372.373 where: short stacking energy: -177.644 Base-Backbone interact. energy: -1.732 local terms energy: -193.316112 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -539.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.676892 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -156.767 Base-Backbone interact. energy: 1.081 local terms energy: -179.533190 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.642 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -471.069230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.069230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108707 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.737 local terms energy: -175.162606 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -454.469241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587303 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.251 local terms energy: -171.220541 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -387.096531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.096531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.224312 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.573 local terms energy: -158.981600 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -363.551192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.551192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.603042 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -87.890 Base-Backbone interact. energy: -2.433 local terms energy: -132.288169 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -314.355123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.355123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.425244 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.425 local terms energy: -141.122267 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -252.005890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.005890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026998 (E_RNA) where: Base-Base interactions energy: -126.950 where: short stacking energy: -55.403 Base-Backbone interact. energy: -0.739 local terms energy: -124.337561 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -258.710924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.878741 (E_RNA) where: Base-Base interactions energy: -130.288 where: short stacking energy: -62.625 Base-Backbone interact. energy: 0.731 local terms energy: -129.321848 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -562.212726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244547 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -153.083 Base-Backbone interact. energy: 0.015 local terms energy: -188.751318 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -566.937387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937544 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.612 local terms energy: -194.258466 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -547.101585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304258 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.477 local terms energy: -191.381081 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -477.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.356590 (E_RNA) where: Base-Base interactions energy: -318.683 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.413 local terms energy: -158.261352 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.120 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -465.921087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.954354 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.272 local terms energy: -164.046507 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.753 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -377.272973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272973 (E_RNA) where: Base-Base interactions energy: -220.239 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.844 local terms energy: -156.190421 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -355.026365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.026365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.127027 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.852 local terms energy: -144.377489 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -284.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.733096 (E_RNA) where: Base-Base interactions energy: -163.349 where: short stacking energy: -74.096 Base-Backbone interact. energy: 0.228 local terms energy: -121.612239 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -253.357003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.357003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.358657 (E_RNA) where: Base-Base interactions energy: -133.099 where: short stacking energy: -76.221 Base-Backbone interact. energy: -1.441 local terms energy: -118.818011 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -259.120518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.196257 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -67.403 Base-Backbone interact. energy: 0.276 local terms energy: -108.549767 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -567.174926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313865 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.373 local terms energy: -195.914981 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -54.164 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -552.536728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593318 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.290 local terms energy: -182.727665 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -532.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.888131 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.261 local terms energy: -181.446657 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -474.014883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.014883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.046475 (E_RNA) where: Base-Base interactions energy: -316.034 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.560 local terms energy: -157.453131 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -513.409340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.409340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410799 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.063 local terms energy: -177.537212 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -366.278766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294509 (E_RNA) where: Base-Base interactions energy: -221.631 where: short stacking energy: -102.867 Base-Backbone interact. energy: -1.271 local terms energy: -143.392946 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -352.756605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850318 (E_RNA) where: Base-Base interactions energy: -207.309 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.334 local terms energy: -145.207658 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -330.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.545478 (E_RNA) where: Base-Base interactions energy: -181.897 where: short stacking energy: -98.597 Base-Backbone interact. energy: -0.450 local terms energy: -148.198948 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -31.358 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -266.224666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.224666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.232251 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -60.444 Base-Backbone interact. energy: 0.405 local terms energy: -117.123065 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -227.435334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.435334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585735 (E_RNA) where: Base-Base interactions energy: -109.725 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.172 local terms energy: -117.689102 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -579.141524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196844 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.009 local terms energy: -200.139544 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -576.728979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769110 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.489 local terms energy: -201.201760 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -535.390769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390769 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.143 local terms energy: -187.751823 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -499.807231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006842 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.259 local terms energy: -181.227858 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -43.577 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -461.653582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.754257 (E_RNA) where: Base-Base interactions energy: -287.711 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.712 local terms energy: -173.331360 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -44.642 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -373.721703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.721703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812804 (E_RNA) where: Base-Base interactions energy: -213.922 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.478 local terms energy: -159.413024 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -328.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409993 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.318 local terms energy: -136.083516 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.047 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -351.781990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.781990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.128165 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -101.103 Base-Backbone interact. energy: 0.964 local terms energy: -136.230954 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -264.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874142 (E_RNA) where: Base-Base interactions energy: -130.509 where: short stacking energy: -67.601 Base-Backbone interact. energy: -1.643 local terms energy: -132.721995 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -248.945227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.009315 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -72.090 Base-Backbone interact. energy: 3.383 local terms energy: -111.863900 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -566.431995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497494 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -168.366 Base-Backbone interact. energy: 0.218 local terms energy: -198.445919 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -571.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143325 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.100 local terms energy: -199.549835 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -537.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817127 (E_RNA) where: Base-Base interactions energy: -353.987 where: short stacking energy: -164.781 Base-Backbone interact. energy: 0.013 local terms energy: -183.843369 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -51.014 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -475.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.981435 (E_RNA) where: Base-Base interactions energy: -304.795 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.146 local terms energy: -171.039908 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -37.878 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -396.639711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.639711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.176427 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -129.082 Base-Backbone interact. energy: -1.899 local terms energy: -149.962279 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -435.306373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.306373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.556825 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -123.724 Base-Backbone interact. energy: 0.660 local terms energy: -142.984223 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -349.187389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.365780 (E_RNA) where: Base-Base interactions energy: -208.413 where: short stacking energy: -104.982 Base-Backbone interact. energy: 2.388 local terms energy: -143.340973 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -325.728680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.728680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.748995 (E_RNA) where: Base-Base interactions energy: -191.471 where: short stacking energy: -89.059 Base-Backbone interact. energy: 0.264 local terms energy: -134.541716 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -253.857104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.857104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.899616 (E_RNA) where: Base-Base interactions energy: -134.086 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.886 local terms energy: -118.927691 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -236.435490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.435490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.671686 (E_RNA) where: Base-Base interactions energy: -128.075 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.957 local terms energy: -107.639416 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -567.819966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908816 (E_RNA) where: Base-Base interactions energy: -374.300 where: short stacking energy: -170.407 Base-Backbone interact. energy: 0.215 local terms energy: -193.823638 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.527 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -579.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248633 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.788 local terms energy: -208.752018 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -527.479789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.479789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.544666 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -150.217 Base-Backbone interact. energy: 0.900 local terms energy: -189.233634 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.053 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -505.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445822 (E_RNA) where: Base-Base interactions energy: -333.581 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.052 local terms energy: -171.812164 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -408.451695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.496854 (E_RNA) where: Base-Base interactions energy: -239.123 where: short stacking energy: -135.801 Base-Backbone interact. energy: -1.124 local terms energy: -168.250646 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -37.030 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -480.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.321101 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.700 local terms energy: -157.090989 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -386.214854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289816 (E_RNA) where: Base-Base interactions energy: -237.469 where: short stacking energy: -107.459 Base-Backbone interact. energy: -1.021 local terms energy: -147.799240 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -24.951 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -267.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.418689 (E_RNA) where: Base-Base interactions energy: -150.723 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.613 local terms energy: -116.082512 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -9.792 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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -328.564459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.564459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683075 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -95.416 Base-Backbone interact. energy: -1.177 local terms energy: -130.289968 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -241.983827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.983827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.019027 (E_RNA) where: Base-Base interactions energy: -124.026 where: short stacking energy: -57.781 Base-Backbone interact. energy: 0.392 local terms energy: -118.384747 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -0.927 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -563.256892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333951 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.007 local terms energy: -195.411040 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -51.208 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.483716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561445 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.041 local terms energy: -187.150553 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -516.034516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130869 (E_RNA) where: Base-Base interactions energy: -325.894 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.005 local terms energy: -190.231932 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -528.822958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.822958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829173 (E_RNA) where: Base-Base interactions energy: -351.304 where: short stacking energy: -151.262 Base-Backbone interact. energy: 2.636 local terms energy: -180.161743 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -465.963345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971968 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.840 local terms energy: -148.770978 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -386.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196091 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -124.128 Base-Backbone interact. energy: -1.256 local terms energy: -158.579762 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -306.609629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.647509 (E_RNA) where: Base-Base interactions energy: -161.956 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.605 local terms energy: -144.086100 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -298.681718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.681718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712542 (E_RNA) where: Base-Base interactions energy: -183.813 where: short stacking energy: -88.466 Base-Backbone interact. energy: 0.873 local terms energy: -115.772298 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -16.440 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -268.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.899349 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -75.392 Base-Backbone interact. energy: -1.337 local terms energy: -126.165206 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -249.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144679 (E_RNA) where: Base-Base interactions energy: -128.007 where: short stacking energy: -62.066 Base-Backbone interact. energy: -0.335 local terms energy: -120.802843 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -1.915 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -557.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587084 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.883 local terms energy: -190.035707 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -559.321278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321278 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.250 local terms energy: -188.646853 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -493.809944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.940467 (E_RNA) where: Base-Base interactions energy: -328.685 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.041 local terms energy: -165.214224 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.540 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -518.000233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427479 (E_RNA) where: Base-Base interactions energy: -347.563 where: short stacking energy: -148.950 Base-Backbone interact. energy: 0.029 local terms energy: -170.893396 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.789 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -474.210728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275069 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -132.069 Base-Backbone interact. energy: 0.728 local terms energy: -172.739970 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -34.463 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -292.905323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.905323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.965759 (E_RNA) where: Base-Base interactions energy: -155.072 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.842 local terms energy: -137.051739 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -378.506149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.506149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.506149 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -95.873 Base-Backbone interact. energy: -1.107 local terms energy: -145.130955 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -313.853208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.853208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087729 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -90.827 Base-Backbone interact. energy: 0.091 local terms energy: -132.222538 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -276.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.959138 (E_RNA) where: Base-Base interactions energy: -146.728 where: short stacking energy: -63.584 Base-Backbone interact. energy: 0.124 local terms energy: -130.355433 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -233.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590635 (E_RNA) where: Base-Base interactions energy: -121.596 where: short stacking energy: -59.095 Base-Backbone interact. energy: -0.424 local terms energy: -111.570446 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -7.681 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -560.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889362 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -169.520 Base-Backbone interact. energy: 0.325 local terms energy: -188.706635 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -553.556476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557708 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -147.174 Base-Backbone interact. energy: -1.597 local terms energy: -185.712992 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -551.872341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872341 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -161.953 Base-Backbone interact. energy: 0.083 local terms energy: -182.793520 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -471.348060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377415 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -135.468 Base-Backbone interact. energy: -0.100 local terms energy: -174.215169 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -453.014863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171164 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.670 local terms energy: -145.497296 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -325.647891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.647891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.832467 (E_RNA) where: Base-Base interactions energy: -189.237 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.366 local terms energy: -136.229717 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -351.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.826740 (E_RNA) where: Base-Base interactions energy: -216.959 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.656 local terms energy: -134.211866 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -23.754 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -325.025487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572771 (E_RNA) where: Base-Base interactions energy: -190.478 where: short stacking energy: -88.825 Base-Backbone interact. energy: -1.028 local terms energy: -135.066835 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -255.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.096340 (E_RNA) where: Base-Base interactions energy: -141.338 where: short stacking energy: -70.149 Base-Backbone interact. energy: 0.643 local terms energy: -115.401776 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -5.839 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -248.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.751405 (E_RNA) where: Base-Base interactions energy: -137.340 where: short stacking energy: -70.642 Base-Backbone interact. energy: 2.531 local terms energy: -113.941891 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -567.675177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736966 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -169.589 Base-Backbone interact. energy: 0.060 local terms energy: -195.270944 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -57.193 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -561.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022187 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.377 local terms energy: -191.174913 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -533.516509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.603726 (E_RNA) where: Base-Base interactions energy: -349.194 where: short stacking energy: -159.324 Base-Backbone interact. energy: 1.113 local terms energy: -185.523598 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -45.386 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: 233 Temperature: 1.050000 Total energy: -498.284899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284899 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -140.669 Base-Backbone interact. energy: -1.074 local terms energy: -176.455339 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -458.309450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.309450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.580235 (E_RNA) where: Base-Base interactions energy: -304.982 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.652 local terms energy: -152.946269 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.546 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -372.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.196254 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -124.198 Base-Backbone interact. energy: 1.198 local terms energy: -150.168983 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -304.645072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.683655 (E_RNA) where: Base-Base interactions energy: -170.287 where: short stacking energy: -93.198 Base-Backbone interact. energy: -0.939 local terms energy: -133.457515 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -288.209374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.245628 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -79.233 Base-Backbone interact. energy: 0.105 local terms energy: -117.946281 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -287.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.628716 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -72.907 Base-Backbone interact. energy: 2.471 local terms energy: -126.975105 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -17.135 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -245.872126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.872126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948220 (E_RNA) where: Base-Base interactions energy: -141.813 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.390 local terms energy: -103.745144 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -580.415690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625529 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.380 local terms energy: -208.062896 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -56.649 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -555.553251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592671 (E_RNA) where: Base-Base interactions energy: -366.632 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.221 local terms energy: -188.740092 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -536.655076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690867 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.009 local terms energy: -179.461333 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -502.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.176864 (E_RNA) where: Base-Base interactions energy: -329.910 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.229 local terms energy: -172.038666 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -414.986724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.986724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.073772 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.450 local terms energy: -156.324572 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -385.952774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.952774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.958150 (E_RNA) where: Base-Base interactions energy: -253.244 where: short stacking energy: -110.379 Base-Backbone interact. energy: 1.481 local terms energy: -134.194923 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -21.964 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -299.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041210 (E_RNA) where: Base-Base interactions energy: -168.601 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.593 local terms energy: -129.847715 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -275.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.465896 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.720 local terms energy: -112.702705 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -253.369840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.369840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.472870 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.976 local terms energy: -119.756642 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -10.828 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -251.135646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137918 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -58.027 Base-Backbone interact. energy: -2.723 local terms energy: -112.134428 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -577.409793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409793 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.664 local terms energy: -197.575410 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -565.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060092 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -171.730 Base-Backbone interact. energy: 0.273 local terms energy: -191.824411 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -538.432131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432131 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.609 local terms energy: -185.134622 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -501.626019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.626019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.802464 (E_RNA) where: Base-Base interactions energy: -329.179 where: short stacking energy: -148.322 Base-Backbone interact. energy: 0.133 local terms energy: -172.756285 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -43.551 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: 235 Temperature: 1.100000 Total energy: -460.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.337233 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.041 local terms energy: -166.215278 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -377.585858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.585858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585858 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.525 local terms energy: -146.232229 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -297.183672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.183672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.561705 (E_RNA) where: Base-Base interactions energy: -176.759 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.035 local terms energy: -120.767865 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -11.370 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -256.860902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.860902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.882386 (E_RNA) where: Base-Base interactions energy: -123.624 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.266 local terms energy: -132.992299 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -255.660512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762171 (E_RNA) where: Base-Base interactions energy: -150.806 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.026 local terms energy: -104.930257 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -277.903818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049097 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.380 local terms energy: -127.146241 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -570.481106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496128 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.240 local terms energy: -197.597812 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -58.467 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -558.567353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.567353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618315 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.446 local terms energy: -188.066157 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -533.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.705175 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.855 local terms energy: -178.116917 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -49.396 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -523.426814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454547 (E_RNA) where: Base-Base interactions energy: -339.355 where: short stacking energy: -154.720 Base-Backbone interact. energy: 0.249 local terms energy: -184.348608 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -500.620153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656386 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -146.638 Base-Backbone interact. energy: 0.422 local terms energy: -181.391556 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -391.806951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.806951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.836123 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -123.005 Base-Backbone interact. energy: 1.714 local terms energy: -147.767893 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -269.712112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.712112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.808828 (E_RNA) where: Base-Base interactions energy: -140.921 where: short stacking energy: -66.264 Base-Backbone interact. energy: 1.420 local terms energy: -130.308039 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -248.177993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.177993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.374181 (E_RNA) where: Base-Base interactions energy: -131.822 where: short stacking energy: -53.764 Base-Backbone interact. energy: 1.148 local terms energy: -117.700695 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -263.680519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.843181 (E_RNA) where: Base-Base interactions energy: -131.612 where: short stacking energy: -60.387 Base-Backbone interact. energy: -0.694 local terms energy: -131.537160 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -4.084 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -257.133977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.133977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.182046 (E_RNA) where: Base-Base interactions energy: -149.291 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.430 local terms energy: -107.461648 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -571.417373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523700 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.129 local terms energy: -210.310125 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -57.197 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: 237 Temperature: 0.950000 Total energy: -553.871073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051218 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.715 local terms energy: -181.510435 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -532.383347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592498 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -156.860 Base-Backbone interact. energy: -1.129 local terms energy: -173.316782 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.556 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: 237 Temperature: 1.050000 Total energy: -502.243156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.269987 (E_RNA) where: Base-Base interactions energy: -339.896 where: short stacking energy: -143.838 Base-Backbone interact. energy: -1.040 local terms energy: -161.334423 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -491.339747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.339747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615587 (E_RNA) where: Base-Base interactions energy: -317.613 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.115 local terms energy: -173.887267 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -44.497 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -409.364324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.364324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.572399 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.021 local terms energy: -156.305071 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -33.767 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -298.897360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.897360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.985074 (E_RNA) where: Base-Base interactions energy: -175.508 where: short stacking energy: -85.615 Base-Backbone interact. energy: -1.191 local terms energy: -122.285870 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -295.591339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.591339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.605277 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.170 local terms energy: -132.542384 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -279.408365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.408365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440203 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.507 local terms energy: -125.087200 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -16.564 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -261.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.770131 (E_RNA) where: Base-Base interactions energy: -137.425 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.403 local terms energy: -123.941883 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -577.752683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814587 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.368 local terms energy: -195.896209 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -58.228 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -561.204907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211815 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.198 local terms energy: -184.834344 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -54.845 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -534.727908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727908 (E_RNA) where: Base-Base interactions energy: -364.834 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.857 local terms energy: -169.037165 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -522.253751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.253751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495584 (E_RNA) where: Base-Base interactions energy: -335.313 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.068 local terms energy: -187.113643 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -49.208 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: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -486.495884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.495884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618098 (E_RNA) where: Base-Base interactions energy: -311.160 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.347 local terms energy: -175.110569 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -366.506077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.506077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619570 (E_RNA) where: Base-Base interactions energy: -211.579 where: short stacking energy: -100.335 Base-Backbone interact. energy: 1.624 local terms energy: -156.665342 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -344.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.626463 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -81.376 Base-Backbone interact. energy: -1.000 local terms energy: -138.109120 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -327.009350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.009350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.121829 (E_RNA) where: Base-Base interactions energy: -188.724 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.653 local terms energy: -137.744968 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -264.018693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.018693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.358057 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.173 local terms energy: -122.826148 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -251.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.651787 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.857 local terms energy: -94.251336 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -6.576 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -575.787038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817570 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.269 local terms energy: -197.254409 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -568.875716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015974 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.009 local terms energy: -199.394350 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -58.532 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: 239 Temperature: 1.000000 Total energy: -520.562955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651101 (E_RNA) where: Base-Base interactions energy: -341.202 where: short stacking energy: -152.741 Base-Backbone interact. energy: 2.510 local terms energy: -181.958251 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -524.010551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309800 (E_RNA) where: Base-Base interactions energy: -337.852 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.267 local terms energy: -186.191182 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -486.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227799 (E_RNA) where: Base-Base interactions energy: -322.741 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.119 local terms energy: -163.367892 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -375.285366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.285366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290210 (E_RNA) where: Base-Base interactions energy: -218.764 where: short stacking energy: -106.659 Base-Backbone interact. energy: 1.625 local terms energy: -158.151631 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -30.468 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -349.467118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.467118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.500780 (E_RNA) where: Base-Base interactions energy: -210.024 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.678 local terms energy: -138.798946 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -313.819914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.819914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013633 (E_RNA) where: Base-Base interactions energy: -185.695 where: short stacking energy: -99.179 Base-Backbone interact. energy: -1.172 local terms energy: -127.147106 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -270.452204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.481600 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.473 local terms energy: -108.445812 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -5.829 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -257.194745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.194745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.260108 (E_RNA) where: Base-Base interactions energy: -130.742 where: short stacking energy: -60.476 Base-Backbone interact. energy: -1.114 local terms energy: -125.404083 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -575.221003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236637 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.104 local terms energy: -189.296319 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -52.206 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: 240 Temperature: 0.950000 Total energy: -553.446880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696286 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.213 local terms energy: -194.261283 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -46.332 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -529.150474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222262 (E_RNA) where: Base-Base interactions energy: -348.704 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.926 local terms energy: -179.592227 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -525.149084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.172598 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.994 local terms energy: -164.887007 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -44.588 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: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -485.195564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.280583 (E_RNA) where: Base-Base interactions energy: -317.668 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.463 local terms energy: -167.149020 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -400.385601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.385601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391224 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.130 local terms energy: -164.899478 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -345.227863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.227863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.265421 (E_RNA) where: Base-Base interactions energy: -194.438 where: short stacking energy: -87.425 Base-Backbone interact. energy: -1.773 local terms energy: -149.053746 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -326.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920530 (E_RNA) where: Base-Base interactions energy: -189.474 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.751 local terms energy: -136.695885 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -17.698 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -251.337174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.337174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.479787 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -59.887 Base-Backbone interact. energy: -1.966 local terms energy: -114.527569 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -275.647112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.647112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.765844 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.369 local terms energy: -110.699360 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -582.691775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.691775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851056 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -179.162 Base-Backbone interact. energy: 0.066 local terms energy: -196.967542 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -556.852640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870852 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.649 local terms energy: -186.460385 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -56.290 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -520.787091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808541 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.352 local terms energy: -193.431892 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -539.509668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533415 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.105 local terms energy: -175.318264 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.867 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -496.227473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.227473 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.945 local terms energy: -161.042015 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -363.938345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.938345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.938345 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -119.064 Base-Backbone interact. energy: -2.005 local terms energy: -132.413014 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -357.214805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.214805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304677 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.656 local terms energy: -166.188650 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -276.497701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.497701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531627 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.777 local terms energy: -102.873510 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -244.768955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.768955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.909199 (E_RNA) where: Base-Base interactions energy: -144.546 where: short stacking energy: -74.552 Base-Backbone interact. energy: 1.118 local terms energy: -101.481820 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -237.842528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854897 (E_RNA) where: Base-Base interactions energy: -124.278 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.810 local terms energy: -112.767597 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -1.944 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -582.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529692 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.175 local terms energy: -210.923214 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -58.006 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -537.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209296 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.141 local terms energy: -191.324710 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -531.897864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987775 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.128 local terms energy: -170.652693 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -509.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060616 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.863 local terms energy: -172.531101 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.794 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -487.654159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705058 (E_RNA) where: Base-Base interactions energy: -324.617 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.475 local terms energy: -162.613011 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -366.451207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.460878 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -113.814 Base-Backbone interact. energy: 0.080 local terms energy: -147.065135 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -384.822812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.822812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018777 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.548 local terms energy: -153.377638 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -36.062 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -281.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112760 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -69.235 Base-Backbone interact. energy: -1.106 local terms energy: -131.603720 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -9.829 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -286.241602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.241602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348636 (E_RNA) where: Base-Base interactions energy: -159.510 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.127 local terms energy: -126.711782 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -256.055513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.055513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.184234 (E_RNA) where: Base-Base interactions energy: -135.425 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.607 local terms energy: -120.152146 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -562.479537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563362 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.037 local terms energy: -202.824488 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -50.858 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -558.804068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902985 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.454 local terms energy: -183.137551 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -43.604 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -532.763278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778861 (E_RNA) where: Base-Base interactions energy: -340.644 where: short stacking energy: -162.384 Base-Backbone interact. energy: 0.835 local terms energy: -192.969865 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -52.123 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -514.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742733 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.122 local terms energy: -179.226999 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -426.230994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.230994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.259260 (E_RNA) where: Base-Base interactions energy: -264.939 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.123 local terms energy: -161.197766 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -367.833157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.432092 (E_RNA) where: Base-Base interactions energy: -209.959 where: short stacking energy: -104.456 Base-Backbone interact. energy: 1.146 local terms energy: -159.618689 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -25.352 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -370.123885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.123885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215041 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -103.447 Base-Backbone interact. energy: -1.170 local terms energy: -148.144236 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -288.316225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.316225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.384997 (E_RNA) where: Base-Base interactions energy: -154.526 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.664 local terms energy: -133.194771 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -264.398666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.398666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398666 (E_RNA) where: Base-Base interactions energy: -149.380 where: short stacking energy: -76.947 Base-Backbone interact. energy: 0.486 local terms energy: -115.504996 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -235.312863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.336868 (E_RNA) where: Base-Base interactions energy: -125.287 where: short stacking energy: -62.899 Base-Backbone interact. energy: -1.532 local terms energy: -108.517378 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -579.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592006 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.576 local terms energy: -193.122398 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -549.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.162074 (E_RNA) where: Base-Base interactions energy: -362.530 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.010 local terms energy: -186.621685 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -559.562216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651635 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -158.668 Base-Backbone interact. energy: -2.031 local terms energy: -185.100894 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -502.126716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.292959 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.425 local terms energy: -177.228082 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -426.590007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.609774 (E_RNA) where: Base-Base interactions energy: -271.670 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.054 local terms energy: -154.885444 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -349.064168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064168 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -101.746 Base-Backbone interact. energy: -0.519 local terms energy: -136.091012 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -342.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.077019 (E_RNA) where: Base-Base interactions energy: -190.434 where: short stacking energy: -96.065 Base-Backbone interact. energy: -0.539 local terms energy: -152.104278 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.684 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -272.624544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.624544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.655506 (E_RNA) where: Base-Base interactions energy: -152.556 where: short stacking energy: -71.315 Base-Backbone interact. energy: 0.203 local terms energy: -120.302420 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -9.824 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -261.840317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.078642 (E_RNA) where: Base-Base interactions energy: -140.248 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.545 local terms energy: -121.285406 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -245.985134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.985134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.049937 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -62.267 Base-Backbone interact. energy: 1.977 local terms energy: -118.007134 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -568.920894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163552 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -178.681 Base-Backbone interact. energy: 0.639 local terms energy: -206.644379 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -53.182 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -572.397876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463556 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.275 local terms energy: -190.656303 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -56.826 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -538.752970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754928 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -162.154 Base-Backbone interact. energy: 0.548 local terms energy: -192.975535 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -491.159721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.159721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311386 (E_RNA) where: Base-Base interactions energy: -312.183 where: short stacking energy: -139.620 Base-Backbone interact. energy: 0.127 local terms energy: -179.255154 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -39.146 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -395.472725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.472725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.504351 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -103.176 Base-Backbone interact. energy: -0.913 local terms energy: -159.142562 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -359.950132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.950132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.101349 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -100.967 Base-Backbone interact. energy: -0.329 local terms energy: -144.038929 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -312.045830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.045830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.053562 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -86.831 Base-Backbone interact. energy: -0.915 local terms energy: -127.995342 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -271.647359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.647359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796973 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.709 local terms energy: -121.683104 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -11.436 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: 245 Temperature: 1.300000 Total energy: -249.309200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.417259 (E_RNA) where: Base-Base interactions energy: -135.211 where: short stacking energy: -63.606 Base-Backbone interact. energy: -0.058 local terms energy: -114.148026 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -242.065674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.065674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.092098 (E_RNA) where: Base-Base interactions energy: -145.353 where: short stacking energy: -66.074 Base-Backbone interact. energy: -0.549 local terms energy: -96.190026 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -570.682059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829549 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -177.066 Base-Backbone interact. energy: 0.444 local terms energy: -193.702253 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -575.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359938 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.126 local terms energy: -202.791119 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -494.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378471 (E_RNA) where: Base-Base interactions energy: -325.445 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.294 local terms energy: -168.639774 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -32.720 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -520.228165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.228165 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -153.045 Base-Backbone interact. energy: 2.213 local terms energy: -179.301421 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -375.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743738 (E_RNA) where: Base-Base interactions energy: -227.938 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.947 local terms energy: -146.858589 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -362.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291345 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.873 local terms energy: -150.065708 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -25.601 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -282.195613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.195613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310469 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -84.582 Base-Backbone interact. energy: 1.458 local terms energy: -134.656462 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -11.337 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -290.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.084614 (E_RNA) where: Base-Base interactions energy: -164.601 where: short stacking energy: -77.148 Base-Backbone interact. energy: 2.948 local terms energy: -129.431337 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -254.132806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.228123 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.123 local terms energy: -113.042822 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -262.689823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.694786 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -67.406 Base-Backbone interact. energy: 1.437 local terms energy: -113.893596 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -6.159 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -574.946063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954787 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.074 local terms energy: -206.035147 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -569.438915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482323 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -173.298 Base-Backbone interact. energy: 2.815 local terms energy: -203.293043 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -510.626255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664814 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.515 local terms energy: -166.712283 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.583 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -525.407706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.407706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407706 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.088 local terms energy: -177.115214 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -412.821072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.821072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821072 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.467 local terms energy: -157.242376 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -392.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.812109 (E_RNA) where: Base-Base interactions energy: -237.319 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.261 local terms energy: -155.232203 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -292.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.117300 (E_RNA) where: Base-Base interactions energy: -156.390 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.734 local terms energy: -134.993504 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -17.858 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -314.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.275033 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -85.396 Base-Backbone interact. energy: 0.361 local terms energy: -120.213671 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -272.042478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.162480 (E_RNA) where: Base-Base interactions energy: -152.716 where: short stacking energy: -90.695 Base-Backbone interact. energy: 0.352 local terms energy: -119.798282 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -250.998653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.171055 (E_RNA) where: Base-Base interactions energy: -137.726 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.516 local terms energy: -112.929807 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -12.133 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -576.506465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686277 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.513 local terms energy: -202.052544 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -567.952558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013976 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.238 local terms energy: -191.605777 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -56.133 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -537.750596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.750596 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -142.823 Base-Backbone interact. energy: 0.001 local terms energy: -169.711930 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -524.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114453 (E_RNA) where: Base-Base interactions energy: -347.174 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.942 local terms energy: -175.998697 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -50.998 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -399.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.443842 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.869 local terms energy: -153.976040 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -390.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721300 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -110.574 Base-Backbone interact. energy: 1.852 local terms energy: -162.137649 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -386.919713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.919713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949364 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -111.972 Base-Backbone interact. energy: -1.045 local terms energy: -150.419160 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -265.755332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.755332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.843424 (E_RNA) where: Base-Base interactions energy: -155.398 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.488 local terms energy: -109.957427 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -254.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.635026 (E_RNA) where: Base-Base interactions energy: -138.329 where: short stacking energy: -71.435 Base-Backbone interact. energy: 1.325 local terms energy: -117.631516 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -13.167 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -256.493537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.493537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.888054 (E_RNA) where: Base-Base interactions energy: -150.549 where: short stacking energy: -75.065 Base-Backbone interact. energy: -0.081 local terms energy: -106.257996 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -582.649854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743932 (E_RNA) where: Base-Base interactions energy: -366.723 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.014 local terms energy: -216.006742 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -56.844 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: 249 Temperature: 0.950000 Total energy: -571.540371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576717 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.151 local terms energy: -191.702833 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -559.258918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312613 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -172.220 Base-Backbone interact. energy: 0.643 local terms energy: -197.103177 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -56.931 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -526.192972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414251 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -153.333 Base-Backbone interact. energy: 0.684 local terms energy: -182.221828 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -413.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371398 (E_RNA) where: Base-Base interactions energy: -261.670 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.437 local terms energy: -151.264078 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -37.490 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -400.611249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.611249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.740452 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.386 local terms energy: -154.742902 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -381.771332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.771332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.797480 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -100.520 Base-Backbone interact. energy: -1.083 local terms energy: -141.223543 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -270.489981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617975 (E_RNA) where: Base-Base interactions energy: -153.565 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.640 local terms energy: -116.412502 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -242.550031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.550031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620453 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -71.231 Base-Backbone interact. energy: -1.151 local terms energy: -108.416598 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -251.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.558923 (E_RNA) where: Base-Base interactions energy: -136.437 where: short stacking energy: -70.852 Base-Backbone interact. energy: 4.839 local terms energy: -119.961463 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -2.357 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -587.510028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562276 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.329 local terms energy: -212.136575 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -566.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254121 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.445 local terms energy: -198.037331 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -541.983670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.048640 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.131 local terms energy: -191.751389 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -56.383 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -524.421971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536178 (E_RNA) where: Base-Base interactions energy: -341.367 where: short stacking energy: -141.780 Base-Backbone interact. energy: -1.276 local terms energy: -181.893294 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -395.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596308 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.684 local terms energy: -146.699827 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -401.253955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.253955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.275211 (E_RNA) where: Base-Base interactions energy: -265.577 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.359 local terms energy: -135.339341 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -376.609031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.609031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688465 (E_RNA) where: Base-Base interactions energy: -219.596 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.755 local terms energy: -156.337787 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -266.551849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.700457 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -74.058 Base-Backbone interact. energy: -0.219 local terms energy: -130.250177 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -15.151 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -268.662434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.662434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.698830 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.267 local terms energy: -112.641230 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -279.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.932724 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.824 local terms energy: -116.090375 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -568.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688346 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.514 local terms energy: -191.365268 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -53.533 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -557.282346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342326 (E_RNA) where: Base-Base interactions energy: -360.209 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.368 local terms energy: -196.765551 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -540.344949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435170 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.617 local terms energy: -181.740058 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -515.235665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279762 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -143.742 Base-Backbone interact. energy: -1.286 local terms energy: -181.651299 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -403.037544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.037544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276879 (E_RNA) where: Base-Base interactions energy: -252.270 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.995 local terms energy: -150.011734 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -399.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761253 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -117.286 Base-Backbone interact. energy: -0.117 local terms energy: -156.870168 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -408.986732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.986732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986732 (E_RNA) where: Base-Base interactions energy: -254.367 where: short stacking energy: -101.900 Base-Backbone interact. energy: 1.665 local terms energy: -156.284612 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -311.236732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435625 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.030 local terms energy: -108.596678 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -262.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406874 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -84.786 Base-Backbone interact. energy: 0.234 local terms energy: -110.517459 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -284.081882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.081882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081882 (E_RNA) where: Base-Base interactions energy: -164.678 where: short stacking energy: -79.880 Base-Backbone interact. energy: 0.180 local terms energy: -119.583042 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -574.649682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681014 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.451 local terms energy: -183.637390 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -550.625487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677932 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -166.980 Base-Backbone interact. energy: 0.092 local terms energy: -196.428470 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -52.741 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -551.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.708697 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.564 local terms energy: -188.871126 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -530.102272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.158768 (E_RNA) where: Base-Base interactions energy: -341.698 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.729 local terms energy: -187.732079 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -422.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.879275 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -124.915 Base-Backbone interact. energy: -1.197 local terms energy: -163.510304 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -392.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.912814 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -128.494 Base-Backbone interact. energy: 0.077 local terms energy: -163.563549 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -367.427398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.427398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.448404 (E_RNA) where: Base-Base interactions energy: -236.641 where: short stacking energy: -116.247 Base-Backbone interact. energy: 0.119 local terms energy: -130.926562 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -266.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.743721 (E_RNA) where: Base-Base interactions energy: -140.748 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.992 local terms energy: -125.003631 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -11.203 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -275.535775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.535775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.646253 (E_RNA) where: Base-Base interactions energy: -143.352 where: short stacking energy: -67.105 Base-Backbone interact. energy: -0.354 local terms energy: -131.941164 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -17.406 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: 252 Temperature: 1.350000 Total energy: -245.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831774 (E_RNA) where: Base-Base interactions energy: -137.550 where: short stacking energy: -69.942 Base-Backbone interact. energy: 0.127 local terms energy: -108.408769 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -570.295598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323032 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.164 local terms energy: -196.102863 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -53.539 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -560.983221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983221 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -166.804 Base-Backbone interact. energy: 0.375 local terms energy: -189.445794 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -535.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030588 (E_RNA) where: Base-Base interactions energy: -348.379 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.140 local terms energy: -187.512159 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -52.684 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -528.305191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.305191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730072 (E_RNA) where: Base-Base interactions energy: -345.453 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.547 local terms energy: -182.730340 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -46.260 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -404.344140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.344140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.377166 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -131.643 Base-Backbone interact. energy: 0.366 local terms energy: -143.475130 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -33.625 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -379.319072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501151 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.415 local terms energy: -143.220498 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -340.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.568584 (E_RNA) where: Base-Base interactions energy: -198.495 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.460 local terms energy: -141.613749 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -288.990919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.990919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.092800 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -97.077 Base-Backbone interact. energy: 1.440 local terms energy: -111.591710 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -259.592455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.592455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635344 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -67.781 Base-Backbone interact. energy: 0.556 local terms energy: -114.209349 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -239.878964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.878964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.916681 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.493 local terms energy: -113.739834 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -576.490269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505426 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -179.060 Base-Backbone interact. energy: -1.129 local terms energy: -196.657853 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -57.092 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -558.793754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917257 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.024 local terms energy: -194.995300 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -55.078 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -527.773481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846458 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -158.210 Base-Backbone interact. energy: 1.573 local terms energy: -181.652161 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -524.566924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566924 (E_RNA) where: Base-Base interactions energy: -343.505 where: short stacking energy: -164.557 Base-Backbone interact. energy: 0.405 local terms energy: -181.467115 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -414.513092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.513092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.598581 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -129.063 Base-Backbone interact. energy: 0.352 local terms energy: -155.028667 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -375.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.019511 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.394 local terms energy: -162.533954 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -339.723354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723354 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -93.710 Base-Backbone interact. energy: -2.120 local terms energy: -138.869470 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -337.187198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.488336 (E_RNA) where: Base-Base interactions energy: -211.586 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.905 local terms energy: -124.997291 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -23.507 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -254.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.224879 (E_RNA) where: Base-Base interactions energy: -138.841 where: short stacking energy: -62.627 Base-Backbone interact. energy: -1.024 local terms energy: -114.359838 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -244.536228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.536228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.672845 (E_RNA) where: Base-Base interactions energy: -150.108 where: short stacking energy: -70.851 Base-Backbone interact. energy: 0.574 local terms energy: -95.139060 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -8.565 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -582.196500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253735 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -176.032 Base-Backbone interact. energy: 0.734 local terms energy: -188.265808 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -556.813935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003473 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.179 local terms energy: -182.406025 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.351 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: 255 Temperature: 1.000000 Total energy: -550.462828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547978 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.509 local terms energy: -179.809510 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -528.780232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.780232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.837273 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.956 local terms energy: -190.508958 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -420.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.150829 (E_RNA) where: Base-Base interactions energy: -264.640 where: short stacking energy: -140.453 Base-Backbone interact. energy: 1.024 local terms energy: -156.535647 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -40.249 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -377.979937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998356 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.182 local terms energy: -139.992267 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -26.646 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -308.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582999 (E_RNA) where: Base-Base interactions energy: -181.539 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.458 local terms energy: -126.585854 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -268.470936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.969921 (E_RNA) where: Base-Base interactions energy: -139.086 where: short stacking energy: -69.358 Base-Backbone interact. energy: 0.016 local terms energy: -129.900473 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -267.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.643676 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.315 local terms energy: -129.434125 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -231.051827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.051827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230446 (E_RNA) where: Base-Base interactions energy: -119.963 where: short stacking energy: -62.448 Base-Backbone interact. energy: -1.374 local terms energy: -109.893798 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -3.332 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -551.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293446 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.001 local terms energy: -179.578057 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -568.664102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664102 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.040 local terms energy: -206.098255 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -541.847858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.892291 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.041 local terms energy: -194.138332 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -523.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151744 (E_RNA) where: Base-Base interactions energy: -350.231 where: short stacking energy: -152.657 Base-Backbone interact. energy: 1.611 local terms energy: -174.531642 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -50.270 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -421.243349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.243349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.292661 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.033 local terms energy: -166.469405 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -31.898 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -399.573570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.573570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.973374 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -126.859 Base-Backbone interact. energy: 1.241 local terms energy: -159.005087 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -34.030 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -305.103381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.303959 (E_RNA) where: Base-Base interactions energy: -168.243 where: short stacking energy: -80.572 Base-Backbone interact. energy: 2.698 local terms energy: -139.758919 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -15.440 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -287.640968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.640968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.689417 (E_RNA) where: Base-Base interactions energy: -166.944 where: short stacking energy: -76.334 Base-Backbone interact. energy: 1.414 local terms energy: -122.159267 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -8.413 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -307.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.993037 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.328 local terms energy: -134.217135 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -19.786 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -239.854227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.854227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.874413 (E_RNA) where: Base-Base interactions energy: -135.534 where: short stacking energy: -63.198 Base-Backbone interact. energy: 2.224 local terms energy: -106.564250 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -575.202001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.202001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211563 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -181.391 Base-Backbone interact. energy: -0.101 local terms energy: -199.449817 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -564.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712308 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -176.780 Base-Backbone interact. energy: 0.221 local terms energy: -190.549636 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -57.601 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -542.617107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765790 (E_RNA) where: Base-Base interactions energy: -352.007 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.675 local terms energy: -190.083964 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -55.466 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -529.381480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462461 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -157.969 Base-Backbone interact. energy: 0.244 local terms energy: -185.714334 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -406.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341597 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.148 local terms energy: -157.896931 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -29.687 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -394.655200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.655200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.726114 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.828 local terms energy: -148.302010 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -27.111 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -305.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.914288 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -83.706 Base-Backbone interact. energy: -1.660 local terms energy: -120.035620 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -293.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.840415 (E_RNA) where: Base-Base interactions energy: -168.173 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.321 local terms energy: -125.346717 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -271.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.130903 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -75.926 Base-Backbone interact. energy: -0.110 local terms energy: -124.898750 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -16.577 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: 257 Temperature: 1.350000 Total energy: -230.366451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.366451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.446989 (E_RNA) where: Base-Base interactions energy: -124.026 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.277 local terms energy: -106.144536 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -0.809 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -576.225581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296285 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.119 local terms energy: -205.556558 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -552.226498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272652 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.135 local terms energy: -191.804403 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -53.279 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -546.597576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621356 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.342 local terms energy: -183.381029 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -51.343 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -529.662394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.693713 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.289 local terms energy: -168.498314 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.191 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -420.112532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.112532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.310537 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -99.937 Base-Backbone interact. energy: 0.752 local terms energy: -158.634747 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -376.410000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.410000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433680 (E_RNA) where: Base-Base interactions energy: -204.439 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.166 local terms energy: -171.829145 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -303.955628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165119 (E_RNA) where: Base-Base interactions energy: -188.430 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.270 local terms energy: -115.464374 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -19.054 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -309.725532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.725532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.935752 (E_RNA) where: Base-Base interactions energy: -173.863 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.414 local terms energy: -135.658362 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -299.928168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.928168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.956531 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.119 local terms energy: -121.179528 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -278.552769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.552769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.602942 (E_RNA) where: Base-Base interactions energy: -155.532 where: short stacking energy: -84.027 Base-Backbone interact. energy: -1.024 local terms energy: -122.046536 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -8.977 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -559.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306054 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.163 local terms energy: -193.997524 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -565.663247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747938 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.202 local terms energy: -197.528908 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -554.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118383 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -173.480 Base-Backbone interact. energy: 0.367 local terms energy: -192.425031 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -539.831958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870018 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -159.915 Base-Backbone interact. energy: 0.831 local terms energy: -165.369156 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -443.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.995612 (E_RNA) where: Base-Base interactions energy: -284.593 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.977 local terms energy: -158.424876 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -363.367583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.367583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423096 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.669 local terms energy: -135.458497 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -374.341208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.739395 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -119.696 Base-Backbone interact. energy: -1.149 local terms energy: -157.964426 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -35.496 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -292.805331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.805331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.825626 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.701 local terms energy: -132.648489 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -296.080898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204839 (E_RNA) where: Base-Base interactions energy: -166.105 where: short stacking energy: -88.081 Base-Backbone interact. energy: 0.312 local terms energy: -130.412012 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -11.942 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -267.090297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.090297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406659 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -67.488 Base-Backbone interact. energy: -1.115 local terms energy: -123.111436 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -572.658140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673183 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.290 local terms energy: -181.531935 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.942 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -548.860309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860309 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -166.548 Base-Backbone interact. energy: -1.218 local terms energy: -174.084084 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -559.140795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171188 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.468 local terms energy: -183.023248 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -524.705516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780691 (E_RNA) where: Base-Base interactions energy: -346.263 where: short stacking energy: -155.305 Base-Backbone interact. energy: 1.101 local terms energy: -179.618784 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.394 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -396.187061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.266031 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.420 local terms energy: -163.376927 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -27.341 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -458.771864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.771864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.898713 (E_RNA) where: Base-Base interactions energy: -304.370 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.891 local terms energy: -153.637221 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -46.007 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -356.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.829044 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.300 local terms energy: -138.504812 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -22.846 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -292.533914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709093 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -80.282 Base-Backbone interact. energy: 0.712 local terms energy: -123.040974 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -14.000 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -291.360222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.360222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.457924 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -83.305 Base-Backbone interact. energy: -0.848 local terms energy: -110.971680 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -265.791505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.791505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.221148 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.581 local terms energy: -108.991191 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -9.791 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -568.505305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635675 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -179.609 Base-Backbone interact. energy: -0.234 local terms energy: -196.869081 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -54.403 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -556.521465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589168 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.153 local terms energy: -180.814851 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -54.770 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: 261 Temperature: 1.000000 Total energy: -537.647383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661711 (E_RNA) where: Base-Base interactions energy: -350.228 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.122 local terms energy: -187.311311 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.317 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -538.527088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576693 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -149.616 Base-Backbone interact. energy: 1.737 local terms energy: -173.777352 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -401.944704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.944704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.987131 (E_RNA) where: Base-Base interactions energy: -242.858 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.126 local terms energy: -159.003310 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -34.542 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -399.558147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.558147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.834134 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.235 local terms energy: -144.734055 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -337.967287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.967287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.967287 (E_RNA) where: Base-Base interactions energy: -204.881 where: short stacking energy: -99.187 Base-Backbone interact. energy: 2.077 local terms energy: -135.163084 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -283.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105906 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -77.601 Base-Backbone interact. energy: 0.556 local terms energy: -122.766976 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -276.744340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.744340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.821326 (E_RNA) where: Base-Base interactions energy: -157.794 where: short stacking energy: -73.195 Base-Backbone interact. energy: 3.533 local terms energy: -122.560629 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -284.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.956280 (E_RNA) where: Base-Base interactions energy: -162.402 where: short stacking energy: -75.926 Base-Backbone interact. energy: 1.729 local terms energy: -124.283029 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -5.132 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -580.361378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361378 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.401 local terms energy: -192.619705 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -555.259616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278412 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.128 local terms energy: -192.843179 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -544.445220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481529 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.637 local terms energy: -185.702043 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -508.083238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.103520 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.583 local terms energy: -174.805625 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -422.837490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.837490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.949384 (E_RNA) where: Base-Base interactions energy: -272.425 where: short stacking energy: -110.535 Base-Backbone interact. energy: 2.623 local terms energy: -153.148294 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -34.220 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -384.579581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.579581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.736738 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -117.754 Base-Backbone interact. energy: -1.280 local terms energy: -148.720592 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -297.460848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.495858 (E_RNA) where: Base-Base interactions energy: -164.200 where: short stacking energy: -90.026 Base-Backbone interact. energy: -1.279 local terms energy: -132.016956 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -331.006715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.006715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.558576 (E_RNA) where: Base-Base interactions energy: -192.908 where: short stacking energy: -94.754 Base-Backbone interact. energy: 0.121 local terms energy: -138.771926 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -17.759 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -291.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.043986 (E_RNA) where: Base-Base interactions energy: -173.989 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.499 local terms energy: -117.555799 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -265.604632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.604632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778568 (E_RNA) where: Base-Base interactions energy: -145.795 where: short stacking energy: -75.637 Base-Backbone interact. energy: 0.253 local terms energy: -120.236598 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -22.881 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -571.733484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831295 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -168.121 Base-Backbone interact. energy: 2.125 local terms energy: -202.100756 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -52.702 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -552.432990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433955 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -161.841 Base-Backbone interact. energy: 0.537 local terms energy: -190.175854 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -554.870151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167995 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.037 local terms energy: -189.625689 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.462 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -488.796474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.796474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859289 (E_RNA) where: Base-Base interactions energy: -316.344 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.353 local terms energy: -172.162341 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -437.029689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.029689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.084826 (E_RNA) where: Base-Base interactions energy: -278.393 where: short stacking energy: -139.999 Base-Backbone interact. energy: -1.305 local terms energy: -157.386373 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.903 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -365.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632492 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.291 local terms energy: -137.592160 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -296.661532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.661532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.844973 (E_RNA) where: Base-Base interactions energy: -156.797 where: short stacking energy: -92.320 Base-Backbone interact. energy: 0.099 local terms energy: -140.147213 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -282.808968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.808968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.926173 (E_RNA) where: Base-Base interactions energy: -150.143 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.239 local terms energy: -132.544143 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -315.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.010420 (E_RNA) where: Base-Base interactions energy: -197.546 where: short stacking energy: -93.918 Base-Backbone interact. energy: 3.276 local terms energy: -121.740599 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -257.099550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.099550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.292846 (E_RNA) where: Base-Base interactions energy: -138.536 where: short stacking energy: -80.785 Base-Backbone interact. energy: 0.080 local terms energy: -118.837239 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.704562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783794 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -175.800 Base-Backbone interact. energy: 0.780 local terms energy: -187.748641 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -51.492 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -557.145973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173401 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.414 local terms energy: -189.940954 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -532.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759534 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.071 local terms energy: -175.850672 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -46.002 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -514.743125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778309 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -150.425 Base-Backbone interact. energy: 1.643 local terms energy: -185.621637 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -453.183388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.193049 (E_RNA) where: Base-Base interactions energy: -295.994 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.781 local terms energy: -156.418123 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -388.102589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137789 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -120.715 Base-Backbone interact. energy: 1.147 local terms energy: -150.820753 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.273 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -293.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.686719 (E_RNA) where: Base-Base interactions energy: -156.827 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.616 local terms energy: -136.243219 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -18.035 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -255.513811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.632406 (E_RNA) where: Base-Base interactions energy: -136.943 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.791 local terms energy: -117.898607 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -286.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.552610 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -65.625 Base-Backbone interact. energy: 3.757 local terms energy: -114.242556 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -4.499 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -243.358767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.358767 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -64.982 Base-Backbone interact. energy: 1.335 local terms energy: -121.852976 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -574.726445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732971 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -174.172 Base-Backbone interact. energy: -1.906 local terms energy: -201.661774 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -535.414947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.414947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489231 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.263 local terms energy: -173.571107 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -542.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220956 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -166.036 Base-Backbone interact. energy: 0.693 local terms energy: -177.146006 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.917 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: 265 Temperature: 1.050000 Total energy: -518.451880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481560 (E_RNA) where: Base-Base interactions energy: -345.926 where: short stacking energy: -140.490 Base-Backbone interact. energy: 0.498 local terms energy: -173.052786 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -461.985881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112343 (E_RNA) where: Base-Base interactions energy: -292.059 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.695 local terms energy: -169.358840 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -39.377 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -389.544444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.657404 (E_RNA) where: Base-Base interactions energy: -233.346 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.470 local terms energy: -155.841639 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -294.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.901872 (E_RNA) where: Base-Base interactions energy: -155.250 where: short stacking energy: -76.962 Base-Backbone interact. energy: 0.806 local terms energy: -140.458140 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -267.739562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.739562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870899 (E_RNA) where: Base-Base interactions energy: -151.970 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.572 local terms energy: -115.328630 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -11.031 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -265.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.477100 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -71.597 Base-Backbone interact. energy: 3.252 local terms energy: -121.063869 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -264.952540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.952540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.005947 (E_RNA) where: Base-Base interactions energy: -147.345 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.386 local terms energy: -117.274668 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -577.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201062 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.537 local terms energy: -196.848261 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -547.181543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282035 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.237 local terms energy: -179.445301 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -540.277937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399783 (E_RNA) where: Base-Base interactions energy: -352.017 where: short stacking energy: -166.096 Base-Backbone interact. energy: 1.979 local terms energy: -190.361555 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -504.726888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.836446 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -137.665 Base-Backbone interact. energy: 1.570 local terms energy: -178.160850 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -470.580409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.580409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.580409 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.122 local terms energy: -163.772444 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -373.854265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921736 (E_RNA) where: Base-Base interactions energy: -232.198 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.786 local terms energy: -140.938126 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -21.142 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -348.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.206628 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.818 local terms energy: -140.950704 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -315.082268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.158230 (E_RNA) where: Base-Base interactions energy: -180.133 where: short stacking energy: -99.349 Base-Backbone interact. energy: 0.575 local terms energy: -135.600155 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -24.812 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -295.378636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.378636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411856 (E_RNA) where: Base-Base interactions energy: -164.439 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.188 local terms energy: -130.784499 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -238.264209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507723 (E_RNA) where: Base-Base interactions energy: -127.592 where: short stacking energy: -60.947 Base-Backbone interact. energy: 0.481 local terms energy: -111.397222 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -1.594 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -571.752191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752191 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.072 local terms energy: -197.422888 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -551.448884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751209 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -160.850 Base-Backbone interact. energy: 0.076 local terms energy: -197.952735 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -536.664591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762969 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.470 local terms energy: -183.971186 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -503.631489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.631489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.705334 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -143.066 Base-Backbone interact. energy: 0.029 local terms energy: -171.499025 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -44.980 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -463.635736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736861 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.454 local terms energy: -168.555975 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -35.892 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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -375.990175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.990175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011888 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -109.529 Base-Backbone interact. energy: 0.300 local terms energy: -146.026876 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -335.585351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687785 (E_RNA) where: Base-Base interactions energy: -189.844 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.219 local terms energy: -145.624375 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -21.894 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -289.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.945521 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -86.975 Base-Backbone interact. energy: 2.506 local terms energy: -130.476471 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -12.081 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -271.585171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.585171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.646909 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -70.486 Base-Backbone interact. energy: -1.201 local terms energy: -125.584461 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -0.123 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -253.805475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.805475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.848890 (E_RNA) where: Base-Base interactions energy: -129.170 where: short stacking energy: -68.981 Base-Backbone interact. energy: 1.471 local terms energy: -126.149658 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -562.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572442 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.047 local terms energy: -192.231958 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -565.285194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444638 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.150 local terms energy: -199.379037 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -536.577273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892884 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.039 local terms energy: -188.155237 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -49.249 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: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -500.624289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.624289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.624792 (E_RNA) where: Base-Base interactions energy: -344.110 where: short stacking energy: -161.931 Base-Backbone interact. energy: -1.096 local terms energy: -155.418824 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -403.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.744988 (E_RNA) where: Base-Base interactions energy: -248.051 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.093 local terms energy: -155.787611 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -33.338 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -426.905128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.905128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.991472 (E_RNA) where: Base-Base interactions energy: -267.422 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.138 local terms energy: -159.431305 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -321.341434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.341434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464784 (E_RNA) where: Base-Base interactions energy: -177.863 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.407 local terms energy: -143.194811 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -274.193603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.193603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242948 (E_RNA) where: Base-Base interactions energy: -152.062 where: short stacking energy: -77.969 Base-Backbone interact. energy: 1.764 local terms energy: -123.944363 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -273.524751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525903 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.596 local terms energy: -121.390354 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -236.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.000013 (E_RNA) where: Base-Base interactions energy: -115.192 where: short stacking energy: -56.494 Base-Backbone interact. energy: 0.038 local terms energy: -121.846022 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -17.561 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -569.877845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050967 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.258 local terms energy: -197.379687 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -53.422 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -560.522600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522600 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -163.493 Base-Backbone interact. energy: -1.932 local terms energy: -186.997242 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -546.725362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.725362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832401 (E_RNA) where: Base-Base interactions energy: -360.043 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.292 local terms energy: -186.496700 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -494.825378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.016311 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.735 local terms energy: -167.907499 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -364.406681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.424732 (E_RNA) where: Base-Base interactions energy: -225.300 where: short stacking energy: -110.141 Base-Backbone interact. energy: -1.549 local terms energy: -137.575254 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -405.944944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.944944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.981882 (E_RNA) where: Base-Base interactions energy: -246.962 where: short stacking energy: -114.430 Base-Backbone interact. energy: 0.672 local terms energy: -159.691687 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -380.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000555 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.824 local terms energy: -165.621671 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -312.365792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.365792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.386565 (E_RNA) where: Base-Base interactions energy: -172.172 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.716 local terms energy: -139.498681 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -274.845484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.845484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.080264 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -75.254 Base-Backbone interact. energy: 1.924 local terms energy: -129.724667 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -6.146 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -247.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103273 (E_RNA) where: Base-Base interactions energy: -133.149 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.137 local terms energy: -114.816740 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -9.432 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -588.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.189986 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -166.310 Base-Backbone interact. energy: 0.331 local terms energy: -195.793878 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -543.479208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479208 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.211 local terms energy: -188.500872 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -537.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743238 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.795 local terms energy: -178.520750 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -520.661076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708722 (E_RNA) where: Base-Base interactions energy: -343.663 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.617 local terms energy: -176.428204 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -52.023 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -447.949451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.317439 (E_RNA) where: Base-Base interactions energy: -283.743 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.175 local terms energy: -164.398871 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -42.132 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -356.817977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.153044 (E_RNA) where: Base-Base interactions energy: -207.101 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.328 local terms energy: -149.723846 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -372.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.458198 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.180 local terms energy: -145.197179 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -308.515904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.515904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.917691 (E_RNA) where: Base-Base interactions energy: -184.301 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.033 local terms energy: -124.583464 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -15.640 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -269.435012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.435012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.448360 (E_RNA) where: Base-Base interactions energy: -154.665 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.449 local terms energy: -114.334382 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -259.279739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.279739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408662 (E_RNA) where: Base-Base interactions energy: -155.329 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.414 local terms energy: -103.665483 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -574.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051818 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.092 local terms energy: -187.310837 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.429 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -552.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753322 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.362 local terms energy: -192.845714 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -542.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535904 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.182 local terms energy: -186.927413 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -49.460 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -503.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612203 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.066 local terms energy: -180.645067 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -479.834335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.878105 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -127.456 Base-Backbone interact. energy: 1.103 local terms energy: -158.021342 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -380.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.985451 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -111.203 Base-Backbone interact. energy: -1.100 local terms energy: -145.387247 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -362.762059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.762059 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.365 local terms energy: -139.700983 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -331.835740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.835740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.835740 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.331 local terms energy: -147.718399 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -27.010 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -274.898232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.958357 (E_RNA) where: Base-Base interactions energy: -167.132 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.769 local terms energy: -107.057860 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -257.659848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.659848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.689811 (E_RNA) where: Base-Base interactions energy: -146.116 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.502 local terms energy: -111.071804 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -13.472 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -566.630202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660205 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -166.060 Base-Backbone interact. energy: 0.725 local terms energy: -199.860184 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -565.899231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.968492 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -156.808 Base-Backbone interact. energy: 0.714 local terms energy: -191.858670 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -530.228833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260636 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.058 local terms energy: -180.292915 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -511.530350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.591312 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.203 local terms energy: -171.871843 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -47.657 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -449.457145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.457145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.484766 (E_RNA) where: Base-Base interactions energy: -282.075 where: short stacking energy: -133.896 Base-Backbone interact. energy: 1.916 local terms energy: -169.325550 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -401.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.218231 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.214 local terms energy: -148.481357 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -379.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.115247 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -112.681 Base-Backbone interact. energy: 0.270 local terms energy: -140.279325 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -22.641 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: 272 Temperature: 1.250000 Total energy: -325.689057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.689057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812369 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.458 local terms energy: -125.419526 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -264.661875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.661875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.743888 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.991 local terms energy: -113.024329 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -246.717533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902487 (E_RNA) where: Base-Base interactions energy: -129.891 where: short stacking energy: -69.949 Base-Backbone interact. energy: 2.096 local terms energy: -119.106996 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -564.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153762 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.048 local terms energy: -192.731789 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -557.713433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752360 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.637 local terms energy: -189.506052 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -536.157741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211931 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.072 local terms energy: -184.034378 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -477.993758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.172317 (E_RNA) where: Base-Base interactions energy: -303.839 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.487 local terms energy: -173.845520 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -42.292 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -505.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707641 (E_RNA) where: Base-Base interactions energy: -339.333 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.183 local terms energy: -166.191369 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -405.305944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.305944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.428303 (E_RNA) where: Base-Base interactions energy: -237.428 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.207 local terms energy: -167.793289 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -364.718497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.760569 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -98.364 Base-Backbone interact. energy: 0.135 local terms energy: -161.353863 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -273.277945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.277945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429295 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.199 local terms energy: -118.349204 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -270.402230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.402230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.402230 (E_RNA) where: Base-Base interactions energy: -158.216 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.427 local terms energy: -111.759411 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -257.866742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.866742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.883011 (E_RNA) where: Base-Base interactions energy: -141.901 where: short stacking energy: -67.085 Base-Backbone interact. energy: -1.681 local terms energy: -114.300645 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -16.730 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -566.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993539 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -166.287 Base-Backbone interact. energy: 1.152 local terms energy: -194.917976 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -545.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.758816 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.012 local terms energy: -180.676705 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -535.497610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.897373 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.078 local terms energy: -187.858190 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -510.402249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.402249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574759 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.624 local terms energy: -189.128326 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -46.169 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -505.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.149231 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -146.562 Base-Backbone interact. energy: 0.405 local terms energy: -182.041408 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -52.185 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -433.444445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.663256 (E_RNA) where: Base-Base interactions energy: -258.562 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.309 local terms energy: -174.791838 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -40.000 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -369.634526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.634526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.785660 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.398 local terms energy: -144.964797 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -21.059 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: 274 Temperature: 1.250000 Total energy: -290.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.960804 (E_RNA) where: Base-Base interactions energy: -168.970 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.706 local terms energy: -121.284620 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -258.652034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.652034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755805 (E_RNA) where: Base-Base interactions energy: -138.223 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.042 local terms energy: -120.490438 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -4.775 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -282.755563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.755563 (E_RNA) where: Base-Base interactions energy: -151.838 where: short stacking energy: -80.525 Base-Backbone interact. energy: 0.423 local terms energy: -131.340043 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -589.942066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942066 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.026 local terms energy: -204.754348 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -543.574922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755645 (E_RNA) where: Base-Base interactions energy: -356.590 where: short stacking energy: -144.658 Base-Backbone interact. energy: 0.474 local terms energy: -187.640042 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -545.267242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302111 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.622 local terms energy: -183.329120 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.641 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -532.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264672 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.104 local terms energy: -175.505172 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -476.563984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.563984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.669126 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -143.186 Base-Backbone interact. energy: 0.144 local terms energy: -168.100531 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.870 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -451.493083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.771445 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.521 local terms energy: -171.999150 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -363.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035069 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.322 local terms energy: -144.163584 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -300.670705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.670705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.763564 (E_RNA) where: Base-Base interactions energy: -169.913 where: short stacking energy: -72.812 Base-Backbone interact. energy: 0.083 local terms energy: -130.934147 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -274.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.339689 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.864 local terms energy: -127.597082 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -272.774766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.774766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829378 (E_RNA) where: Base-Base interactions energy: -142.866 where: short stacking energy: -74.066 Base-Backbone interact. energy: -0.491 local terms energy: -129.471625 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -7.897 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -584.399510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399510 (E_RNA) where: Base-Base interactions energy: -385.150 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.012 local terms energy: -199.237583 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -558.115938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216206 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.158 local terms energy: -200.074876 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -547.924927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179595 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.152 local terms energy: -187.014584 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -57.743 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -532.947509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025381 (E_RNA) where: Base-Base interactions energy: -346.874 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.302 local terms energy: -185.849240 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -460.714385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718673 (E_RNA) where: Base-Base interactions energy: -296.104 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.291 local terms energy: -164.323873 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -457.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.077725 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.594 local terms energy: -171.830317 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -40.322 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -340.610003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.610003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.673437 (E_RNA) where: Base-Base interactions energy: -214.261 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.934 local terms energy: -125.478421 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -286.163071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287675 (E_RNA) where: Base-Base interactions energy: -156.232 where: short stacking energy: -82.020 Base-Backbone interact. energy: 1.946 local terms energy: -132.001369 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -16.576 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -318.212304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.212304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.230203 (E_RNA) where: Base-Base interactions energy: -198.636 where: short stacking energy: -94.283 Base-Backbone interact. energy: 2.833 local terms energy: -122.428166 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -25.827 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -252.270954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.270954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362833 (E_RNA) where: Base-Base interactions energy: -145.920 where: short stacking energy: -76.369 Base-Backbone interact. energy: -1.998 local terms energy: -104.445475 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -582.296205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324510 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -177.245 Base-Backbone interact. energy: -0.768 local terms energy: -197.276751 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -582.089428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089428 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.095 local terms energy: -201.590391 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -521.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.633779 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.472 local terms energy: -163.197042 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -534.466892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.466892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654717 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.046 local terms energy: -179.607355 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -58.734 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -443.533262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.533262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.588897 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.057 local terms energy: -166.314304 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -441.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.386776 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.245 local terms energy: -159.333801 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -34.427 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -379.585857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.585857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.600324 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.651 local terms energy: -149.726387 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -307.317085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.317085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.317085 (E_RNA) where: Base-Base interactions energy: -168.641 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.407 local terms energy: -138.268649 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -21.833 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -268.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.597694 (E_RNA) where: Base-Base interactions energy: -137.562 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.846 local terms energy: -130.189623 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -21.165 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -248.568307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606000 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.402 local terms energy: -116.991848 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -567.680010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707557 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -171.143 Base-Backbone interact. energy: 0.304 local terms energy: -186.883868 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -552.208547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262911 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.169 local terms energy: -187.448471 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -546.003090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107208 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.251 local terms energy: -177.074126 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -514.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227399 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -145.189 Base-Backbone interact. energy: 1.467 local terms energy: -173.412940 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.430 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -454.481572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.481572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.599239 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.361 local terms energy: -150.735545 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -445.882756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.882756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.122408 (E_RNA) where: Base-Base interactions energy: -296.553 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.383 local terms energy: -149.186407 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -373.747389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785444 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.753 local terms energy: -139.731470 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -328.395810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453020 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -90.544 Base-Backbone interact. energy: 1.201 local terms energy: -133.310324 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -265.797660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.797660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.157849 (E_RNA) where: Base-Base interactions energy: -132.351 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.380 local terms energy: -133.426575 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -6.899 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -280.006329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.006329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.104451 (E_RNA) where: Base-Base interactions energy: -155.698 where: short stacking energy: -69.034 Base-Backbone interact. energy: 0.493 local terms energy: -124.899198 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -580.227956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306457 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.119 local terms energy: -183.812196 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -554.873590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897273 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.385 local terms energy: -177.989452 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -542.414437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.414437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480453 (E_RNA) where: Base-Base interactions energy: -358.648 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.216 local terms energy: -183.616019 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -56.526 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -532.664803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712181 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.392 local terms energy: -182.582492 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -50.481 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -478.032206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.032206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032206 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -134.240 Base-Backbone interact. energy: 1.768 local terms energy: -168.356553 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -460.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.880984 (E_RNA) where: Base-Base interactions energy: -298.419 where: short stacking energy: -144.778 Base-Backbone interact. energy: 2.844 local terms energy: -165.306137 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -43.942 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -319.602718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.744899 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -87.034 Base-Backbone interact. energy: -1.475 local terms energy: -126.317230 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -13.290 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -339.186507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.186507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.270806 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.188 local terms energy: -132.542293 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -275.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822836 (E_RNA) where: Base-Base interactions energy: -148.312 where: short stacking energy: -76.122 Base-Backbone interact. energy: 0.587 local terms energy: -128.097327 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.991 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -259.527497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.527497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.548831 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.554 local terms energy: -121.651350 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -578.997864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053995 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.132 local terms energy: -193.955933 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -57.993 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -536.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.694256 (E_RNA) where: Base-Base interactions energy: -355.416 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.695 local terms energy: -180.583732 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -554.259418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285710 (E_RNA) where: Base-Base interactions energy: -359.008 where: short stacking energy: -158.117 Base-Backbone interact. energy: 0.019 local terms energy: -195.296365 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -521.974531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994992 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.026 local terms energy: -169.807896 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -453.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.286201 (E_RNA) where: Base-Base interactions energy: -298.383 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.583 local terms energy: -154.320163 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.138 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -436.073141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.198635 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -126.644 Base-Backbone interact. energy: 0.093 local terms energy: -141.323384 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -33.004 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -365.300283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655114 (E_RNA) where: Base-Base interactions energy: -223.511 where: short stacking energy: -108.248 Base-Backbone interact. energy: -1.031 local terms energy: -141.112632 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -304.001567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.374982 (E_RNA) where: Base-Base interactions energy: -188.189 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.274 local terms energy: -115.911926 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -19.584 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: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -276.785090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787216 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -67.682 Base-Backbone interact. energy: -1.070 local terms energy: -120.090791 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -249.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.292743 (E_RNA) where: Base-Base interactions energy: -137.951 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.129 local terms energy: -111.213148 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -4.383 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -586.888354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930899 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -180.488 Base-Backbone interact. energy: -0.021 local terms energy: -202.158612 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -562.767978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782579 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.553 local terms energy: -186.807226 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -550.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982515 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.312 local terms energy: -178.579745 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -483.443390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447322 (E_RNA) where: Base-Base interactions energy: -312.882 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.927 local terms energy: -169.638430 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -528.132105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.180183 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.010 local terms energy: -184.478859 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -430.756372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.756372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.033907 (E_RNA) where: Base-Base interactions energy: -282.290 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.836 local terms energy: -149.580782 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -359.311915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.311915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.518977 (E_RNA) where: Base-Base interactions energy: -219.693 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.658 local terms energy: -139.168164 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -262.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.474340 (E_RNA) where: Base-Base interactions energy: -140.532 where: short stacking energy: -63.156 Base-Backbone interact. energy: -1.108 local terms energy: -120.834280 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -5.906 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -261.919287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.278436 (E_RNA) where: Base-Base interactions energy: -140.206 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.954 local terms energy: -121.118347 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -7.970 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -245.318674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.318674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.412771 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.386 local terms energy: -117.880079 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -578.554042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590488 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.403 local terms energy: -197.785440 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -59.147 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: 282 Temperature: 0.950000 Total energy: -559.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341381 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.113 local terms energy: -193.185891 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -557.278685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328119 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -159.680 Base-Backbone interact. energy: 1.226 local terms energy: -186.679490 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -483.928734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045774 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.740 local terms energy: -169.904524 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -502.175100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221845 (E_RNA) where: Base-Base interactions energy: -321.474 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.430 local terms energy: -180.317945 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -429.942039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.942039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.134812 (E_RNA) where: Base-Base interactions energy: -282.591 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.429 local terms energy: -147.114832 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -32.097 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -364.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632679 (E_RNA) where: Base-Base interactions energy: -215.605 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.386 local terms energy: -148.641468 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -22.984 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -267.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.000701 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.168 local terms energy: -125.211683 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -9.667 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -266.354052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.801242 (E_RNA) where: Base-Base interactions energy: -130.421 where: short stacking energy: -66.179 Base-Backbone interact. energy: -1.309 local terms energy: -135.071430 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -19.050 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -254.285416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.285416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.408459 (E_RNA) where: Base-Base interactions energy: -130.589 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.400 local terms energy: -123.419580 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -571.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244229 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -168.202 Base-Backbone interact. energy: 0.304 local terms energy: -201.351844 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -551.498379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517298 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.300 local terms energy: -183.717129 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -544.575568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641867 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.140 local terms energy: -179.432447 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -44.550 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -530.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098561 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -153.799 Base-Backbone interact. energy: -1.245 local terms energy: -189.240981 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -49.501 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -457.050373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.087683 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.988 local terms energy: -140.624578 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.016 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -437.328229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.328229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.401341 (E_RNA) where: Base-Base interactions energy: -281.812 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.868 local terms energy: -154.721331 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -354.649890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.649890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.799600 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.378 local terms energy: -141.338937 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -24.434 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: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -304.336871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.447190 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.446 local terms energy: -117.993895 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -9.864 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: 283 Temperature: 1.300000 Total energy: -295.441141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.441141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.646179 (E_RNA) where: Base-Base interactions energy: -157.023 where: short stacking energy: -78.280 Base-Backbone interact. energy: 1.111 local terms energy: -139.734156 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -270.216980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.216980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.651588 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.361 local terms energy: -119.022277 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -8.333 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -580.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491156 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -177.033 Base-Backbone interact. energy: 1.063 local terms energy: -206.314416 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -54.203 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -549.658234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658234 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.435 local terms energy: -187.217494 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -545.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385890 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.153 local terms energy: -185.433424 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -535.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.322738 (E_RNA) where: Base-Base interactions energy: -356.872 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.174 local terms energy: -178.277122 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -449.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.196391 (E_RNA) where: Base-Base interactions energy: -284.443 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.079 local terms energy: -164.674084 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -442.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.688026 (E_RNA) where: Base-Base interactions energy: -293.101 where: short stacking energy: -120.045 Base-Backbone interact. energy: -1.779 local terms energy: -147.807487 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -34.047 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -364.067304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.067304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.243883 (E_RNA) where: Base-Base interactions energy: -215.418 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.373 local terms energy: -148.452125 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -292.433534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.433534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.441521 (E_RNA) where: Base-Base interactions energy: -167.698 where: short stacking energy: -83.069 Base-Backbone interact. energy: 0.642 local terms energy: -125.385505 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -260.790087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.790087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.792902 (E_RNA) where: Base-Base interactions energy: -140.744 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.491 local terms energy: -119.557543 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -259.835524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.875497 (E_RNA) where: Base-Base interactions energy: -152.665 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.417 local terms energy: -106.793247 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -552.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330908 (E_RNA) where: Base-Base interactions energy: -356.047 where: short stacking energy: -158.793 Base-Backbone interact. energy: 1.009 local terms energy: -197.292826 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -550.728960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855463 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.833 local terms energy: -190.093981 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -51.957 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -544.659011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.659011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.892577 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.132 local terms energy: -186.648600 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -50.175 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -509.277497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361826 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.263 local terms energy: -176.489874 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -448.948326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.948326 (E_RNA) where: Base-Base interactions energy: -287.642 where: short stacking energy: -114.154 Base-Backbone interact. energy: -0.528 local terms energy: -160.778690 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -451.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.054355 (E_RNA) where: Base-Base interactions energy: -290.035 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.497 local terms energy: -160.521758 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -375.864239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872503 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.730 local terms energy: -159.834961 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -272.796171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.796171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192121 (E_RNA) where: Base-Base interactions energy: -154.717 where: short stacking energy: -75.712 Base-Backbone interact. energy: 0.366 local terms energy: -118.841363 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -6.390 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -257.436039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.436039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.439548 (E_RNA) where: Base-Base interactions energy: -148.900 where: short stacking energy: -70.054 Base-Backbone interact. energy: 0.073 local terms energy: -108.611867 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -275.545501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.545501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.654786 (E_RNA) where: Base-Base interactions energy: -166.911 where: short stacking energy: -79.345 Base-Backbone interact. energy: 0.064 local terms energy: -108.806879 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -8.418 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -553.919958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919958 (E_RNA) where: Base-Base interactions energy: -350.433 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.070 local terms energy: -203.417289 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -546.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890584 (E_RNA) where: Base-Base interactions energy: -349.838 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.232 local terms energy: -196.820390 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.220 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -552.544362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664670 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.313 local terms energy: -192.502682 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -58.010 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -503.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.081580 (E_RNA) where: Base-Base interactions energy: -321.944 where: short stacking energy: -141.211 Base-Backbone interact. energy: -0.806 local terms energy: -180.331478 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -47.855 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -484.621283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.621283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743744 (E_RNA) where: Base-Base interactions energy: -319.225 where: short stacking energy: -144.040 Base-Backbone interact. energy: -1.061 local terms energy: -164.457513 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -436.935915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.935915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.027496 (E_RNA) where: Base-Base interactions energy: -287.874 where: short stacking energy: -120.923 Base-Backbone interact. energy: -0.510 local terms energy: -148.642831 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -356.109733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.448262 (E_RNA) where: Base-Base interactions energy: -208.395 where: short stacking energy: -95.754 Base-Backbone interact. energy: 0.904 local terms energy: -148.957504 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -24.197 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -261.980601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.980601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.191704 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.088 local terms energy: -123.411739 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -262.960683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.960683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.999250 (E_RNA) where: Base-Base interactions energy: -145.835 where: short stacking energy: -69.244 Base-Backbone interact. energy: -2.923 local terms energy: -114.241875 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -8.938 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -251.998143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.998143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.048721 (E_RNA) where: Base-Base interactions energy: -126.677 where: short stacking energy: -59.700 Base-Backbone interact. energy: -0.247 local terms energy: -125.125045 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -8.421 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -556.949832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998882 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.219 local terms energy: -196.313106 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -56.095 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -555.445986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631728 (E_RNA) where: Base-Base interactions energy: -356.112 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.849 local terms energy: -198.670405 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -52.692 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -527.061675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.061675 (E_RNA) where: Base-Base interactions energy: -345.718 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.977 local terms energy: -180.366474 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -492.093375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160502 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -126.385 Base-Backbone interact. energy: 1.097 local terms energy: -167.120374 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.189 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: 287 Temperature: 1.100000 Total energy: -491.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.476065 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.377 local terms energy: -164.511031 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -438.318950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.318950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.411176 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.892 local terms energy: -149.544987 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -371.068386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.068386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172060 (E_RNA) where: Base-Base interactions energy: -214.770 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.297 local terms energy: -156.104286 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -272.242376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.242376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.452036 (E_RNA) where: Base-Base interactions energy: -138.532 where: short stacking energy: -78.535 Base-Backbone interact. energy: 1.707 local terms energy: -135.627319 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -280.859554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.929132 (E_RNA) where: Base-Base interactions energy: -155.350 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.843 local terms energy: -124.736242 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -267.941178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.941178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.006919 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -77.215 Base-Backbone interact. energy: -1.073 local terms energy: -116.601676 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -561.589743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725909 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.086 local terms energy: -193.699033 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -551.358621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458804 (E_RNA) where: Base-Base interactions energy: -360.087 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.137 local terms energy: -191.234791 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -546.483841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600099 (E_RNA) where: Base-Base interactions energy: -352.548 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.375 local terms energy: -193.676751 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -51.989 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -485.771699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.771699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.778860 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.351 local terms energy: -164.006801 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -471.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319543 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.143 local terms energy: -164.597196 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -428.775698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.775698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.806321 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.327 local terms energy: -158.313799 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.666 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -283.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.736386 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -75.644 Base-Backbone interact. energy: -1.613 local terms energy: -121.740658 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -11.803 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -334.927821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.927821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.009636 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -96.341 Base-Backbone interact. energy: 1.432 local terms energy: -134.622893 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -291.402430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.492210 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.937 local terms energy: -123.641233 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.381 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -266.765647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.765647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913242 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -72.585 Base-Backbone interact. energy: -1.260 local terms energy: -122.470106 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -556.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822452 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.108 local terms energy: -187.369626 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.693 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -562.305739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422439 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -174.816 Base-Backbone interact. energy: 0.975 local terms energy: -190.624480 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -55.232 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.277349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282688 (E_RNA) where: Base-Base interactions energy: -352.653 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.034 local terms energy: -200.595344 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -518.604626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657467 (E_RNA) where: Base-Base interactions energy: -332.243 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.700 local terms energy: -185.714434 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -460.511615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.511615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511615 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.270 local terms energy: -168.633077 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -411.361447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.361447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.505188 (E_RNA) where: Base-Base interactions energy: -256.730 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.401 local terms energy: -154.374162 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -27.370 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -320.181818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194873 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.197 local terms energy: -139.941621 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -350.938702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.170950 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.770 local terms energy: -143.206150 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -19.088 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -256.464513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.464513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517001 (E_RNA) where: Base-Base interactions energy: -139.049 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.835 local terms energy: -116.633083 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -1.478 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -237.559238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737505 (E_RNA) where: Base-Base interactions energy: -114.754 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.258 local terms energy: -122.725367 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -578.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252619 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -185.451 Base-Backbone interact. energy: 0.087 local terms energy: -187.601612 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -557.346308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391199 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.213 local terms energy: -194.283826 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -48.898 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -547.951455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141150 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.207 local terms energy: -181.335937 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -516.924434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961576 (E_RNA) where: Base-Base interactions energy: -346.206 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.848 local terms energy: -169.907790 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -485.788010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.788010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830197 (E_RNA) where: Base-Base interactions energy: -316.983 where: short stacking energy: -139.903 Base-Backbone interact. energy: -1.017 local terms energy: -167.830413 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -37.273 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -430.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.988493 (E_RNA) where: Base-Base interactions energy: -285.873 where: short stacking energy: -114.751 Base-Backbone interact. energy: 0.700 local terms energy: -145.815395 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -371.941777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.941777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.960533 (E_RNA) where: Base-Base interactions energy: -237.159 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.988 local terms energy: -133.813988 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -321.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026662 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.536 local terms energy: -129.055427 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -19.578 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -274.217340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.217340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.261972 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.595 local terms energy: -114.853219 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -4.320 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -255.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.015117 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.146 local terms energy: -106.135716 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -556.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909400 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -169.435 Base-Backbone interact. energy: 2.036 local terms energy: -192.794338 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -55.155 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -558.296857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296857 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.204 local terms energy: -190.407963 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -542.441395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.441395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566392 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.220 local terms energy: -183.024935 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -534.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224812 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -156.311 Base-Backbone interact. energy: 0.790 local terms energy: -172.753203 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -460.581335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.581335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631101 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.418 local terms energy: -168.239439 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -386.083559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.083559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164517 (E_RNA) where: Base-Base interactions energy: -251.298 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.196 local terms energy: -134.670351 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -358.602802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.809157 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.309 local terms energy: -156.340378 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -25.677 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -321.210125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.210125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.504453 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -84.648 Base-Backbone interact. energy: 0.023 local terms energy: -147.075150 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -23.086 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -283.805063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.805063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.007822 (E_RNA) where: Base-Base interactions energy: -156.788 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.693 local terms energy: -126.526382 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -300.993318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.993318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.314921 (E_RNA) where: Base-Base interactions energy: -170.545 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.089 local terms energy: -130.681425 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -565.899670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981680 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.298 local terms energy: -196.249166 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -51.140 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: 292 Temperature: 0.950000 Total energy: -563.718029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806177 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.134 local terms energy: -186.300674 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -567.265925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363768 (E_RNA) where: Base-Base interactions energy: -372.747 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.179 local terms energy: -194.437568 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -513.691724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726928 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.449 local terms energy: -179.969623 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -443.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.324176 (E_RNA) where: Base-Base interactions energy: -288.280 where: short stacking energy: -125.725 Base-Backbone interact. energy: 0.436 local terms energy: -155.480469 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -392.873175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925940 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.799 local terms energy: -152.802781 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -37.716 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -362.102326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.102326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.115472 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.541 local terms energy: -125.627947 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -348.714812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.714812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742978 (E_RNA) where: Base-Base interactions energy: -206.619 where: short stacking energy: -107.857 Base-Backbone interact. energy: 0.157 local terms energy: -142.280879 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -20.734 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -275.666490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.666490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.803097 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -67.829 Base-Backbone interact. energy: 0.079 local terms energy: -119.444137 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -11.699 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -282.610753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.610753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.752635 (E_RNA) where: Base-Base interactions energy: -154.012 where: short stacking energy: -73.215 Base-Backbone interact. energy: 2.351 local terms energy: -131.091760 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -563.051912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052431 (E_RNA) where: Base-Base interactions energy: -368.958 where: short stacking energy: -165.673 Base-Backbone interact. energy: 0.308 local terms energy: -194.402598 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -566.332396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332396 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -181.232 Base-Backbone interact. energy: -0.006 local terms energy: -196.106429 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -544.171735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251390 (E_RNA) where: Base-Base interactions energy: -357.135 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.133 local terms energy: -186.983438 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -497.978695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002732 (E_RNA) where: Base-Base interactions energy: -327.211 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.594 local terms energy: -172.386536 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -44.843 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -443.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.481871 (E_RNA) where: Base-Base interactions energy: -299.287 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.763 local terms energy: -143.431744 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -33.622 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -398.912834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.912834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178291 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -118.465 Base-Backbone interact. energy: 0.015 local terms energy: -167.793340 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -365.513350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.615071 (E_RNA) where: Base-Base interactions energy: -213.220 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.479 local terms energy: -151.916212 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -24.725 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -304.291967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.291967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415130 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.493 local terms energy: -126.541012 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -279.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.278477 (E_RNA) where: Base-Base interactions energy: -155.989 where: short stacking energy: -79.019 Base-Backbone interact. energy: 0.499 local terms energy: -123.788446 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -16.132 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -257.682567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.682567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.682567 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.564 local terms energy: -107.569495 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -573.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236463 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.021 local terms energy: -206.533685 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -558.997079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095612 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.139 local terms energy: -191.391638 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.889 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -520.266154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.369341 (E_RNA) where: Base-Base interactions energy: -327.753 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.332 local terms energy: -192.283899 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -25.766 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -530.882265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902374 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.334 local terms energy: -173.169319 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -438.267843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.267843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.511963 (E_RNA) where: Base-Base interactions energy: -280.293 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.610 local terms energy: -157.609250 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -30.488 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: 294 Temperature: 1.150000 Total energy: -421.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.793498 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.739 local terms energy: -156.622102 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -363.931455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.931455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.995158 (E_RNA) where: Base-Base interactions energy: -210.431 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.188 local terms energy: -153.375735 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -29.671 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -274.752169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.935469 (E_RNA) where: Base-Base interactions energy: -144.675 where: short stacking energy: -73.093 Base-Backbone interact. energy: -0.912 local terms energy: -129.349143 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -246.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.482749 (E_RNA) where: Base-Base interactions energy: -136.392 where: short stacking energy: -66.945 Base-Backbone interact. energy: -1.436 local terms energy: -108.654917 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -8.648 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -256.724935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.724935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.979456 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -58.799 Base-Backbone interact. energy: 1.084 local terms energy: -120.559384 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -6.571 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -583.663818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679492 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.047 local terms energy: -197.363819 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -59.957 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -559.601647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715959 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.049 local terms energy: -194.703174 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -55.103 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -534.317633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.470576 (E_RNA) where: Base-Base interactions energy: -350.146 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.108 local terms energy: -184.216303 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -54.709 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -487.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.328498 (E_RNA) where: Base-Base interactions energy: -319.020 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.839 local terms energy: -167.470128 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -43.072 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -439.410091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.525679 (E_RNA) where: Base-Base interactions energy: -286.245 where: short stacking energy: -112.458 Base-Backbone interact. energy: -1.221 local terms energy: -152.059595 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -395.845351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.845351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868948 (E_RNA) where: Base-Base interactions energy: -230.936 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.325 local terms energy: -164.607128 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -368.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492601 (E_RNA) where: Base-Base interactions energy: -229.189 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.073 local terms energy: -139.230755 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -264.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.866134 (E_RNA) where: Base-Base interactions energy: -150.985 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.710 local terms energy: -113.171219 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -6.630 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -267.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.301164 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -59.545 Base-Backbone interact. energy: -0.051 local terms energy: -122.632217 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -255.493238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.493238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.586397 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.329 local terms energy: -117.768579 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -579.692494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950299 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.065 local terms energy: -199.033383 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -548.164726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.164726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251282 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.726 local terms energy: -194.293854 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -52.783 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -512.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722020 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.241 local terms energy: -181.877431 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -498.415351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557363 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.729 local terms energy: -178.428960 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.647 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -456.259362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.610471 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -120.515 Base-Backbone interact. energy: -0.399 local terms energy: -166.910319 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -36.361 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -371.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631841 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.339 local terms energy: -143.938494 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -369.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043772 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.716 local terms energy: -146.683503 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -324.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.957581 (E_RNA) where: Base-Base interactions energy: -205.457 where: short stacking energy: -89.448 Base-Backbone interact. energy: 3.488 local terms energy: -122.988353 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -10.859 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -255.013750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.013750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206776 (E_RNA) where: Base-Base interactions energy: -129.708 where: short stacking energy: -65.585 Base-Backbone interact. energy: -1.437 local terms energy: -124.062026 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -283.872908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.872908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903796 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -69.573 Base-Backbone interact. energy: 1.247 local terms energy: -122.047168 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -579.098559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249139 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.028 local terms energy: -194.136655 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -541.935480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021594 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.287 local terms energy: -183.200718 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.434 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -523.722174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784756 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -149.575 Base-Backbone interact. energy: 1.000 local terms energy: -190.968926 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -510.888140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921368 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.756 local terms energy: -167.527556 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -479.440396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484930 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.383 local terms energy: -170.651242 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -43.158 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -375.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.124865 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.071 local terms energy: -151.400690 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -32.000 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -365.631508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.631508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638402 (E_RNA) where: Base-Base interactions energy: -220.506 where: short stacking energy: -102.572 Base-Backbone interact. energy: 0.965 local terms energy: -146.097254 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -21.715 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -323.500534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.500534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525936 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -84.487 Base-Backbone interact. energy: 1.802 local terms energy: -121.689584 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -285.437559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.437559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607351 (E_RNA) where: Base-Base interactions energy: -160.891 where: short stacking energy: -70.185 Base-Backbone interact. energy: 1.479 local terms energy: -126.195402 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -9.789 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -267.736548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.736548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.856405 (E_RNA) where: Base-Base interactions energy: -155.820 where: short stacking energy: -70.892 Base-Backbone interact. energy: 0.814 local terms energy: -112.850715 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -572.914660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990272 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -175.707 Base-Backbone interact. energy: 0.363 local terms energy: -199.389090 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -553.110197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205523 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.588 local terms energy: -187.549961 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -47.204 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -536.057943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057943 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -151.280 Base-Backbone interact. energy: 0.098 local terms energy: -182.359791 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -503.246623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.341606 (E_RNA) where: Base-Base interactions energy: -331.707 where: short stacking energy: -153.290 Base-Backbone interact. energy: 0.745 local terms energy: -172.380472 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -518.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157847 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -154.767 Base-Backbone interact. energy: 0.590 local terms energy: -183.106419 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -378.751768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.825348 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -117.037 Base-Backbone interact. energy: 0.299 local terms energy: -146.539406 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.191 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -306.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.206384 (E_RNA) where: Base-Base interactions energy: -171.777 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.344 local terms energy: -134.085121 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -9.004 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -349.463664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.463664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.769960 (E_RNA) where: Base-Base interactions energy: -195.518 where: short stacking energy: -87.211 Base-Backbone interact. energy: -1.727 local terms energy: -152.525572 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -26.019 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -258.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669974 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.206 local terms energy: -108.547817 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -270.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.729698 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -71.395 Base-Backbone interact. energy: -1.365 local terms energy: -111.120746 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -568.625676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678388 (E_RNA) where: Base-Base interactions energy: -371.410 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.009 local terms energy: -197.258723 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -547.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611803 (E_RNA) where: Base-Base interactions energy: -362.219 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.615 local terms energy: -184.777072 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -536.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974247 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -148.730 Base-Backbone interact. energy: 0.325 local terms energy: -189.337290 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -519.921151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.921151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924253 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.199 local terms energy: -166.345677 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -503.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992845 (E_RNA) where: Base-Base interactions energy: -317.399 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.630 local terms energy: -185.963863 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.561 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -363.185605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.185605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292399 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.430 local terms energy: -143.720534 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -26.376 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: 299 Temperature: 1.200000 Total energy: -342.685709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703960 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.121 local terms energy: -145.824532 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -322.406866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.605610 (E_RNA) where: Base-Base interactions energy: -191.339 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.583 local terms energy: -130.683157 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -261.536288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.536288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539910 (E_RNA) where: Base-Base interactions energy: -134.710 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.453 local terms energy: -126.377189 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -234.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338546 (E_RNA) where: Base-Base interactions energy: -125.655 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.679 local terms energy: -108.004914 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -5.406 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -566.379724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482898 (E_RNA) where: Base-Base interactions energy: -365.854 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.303 local terms energy: -200.325922 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -57.196 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: 300 Temperature: 0.950000 Total energy: -538.554885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560539 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.399 local terms energy: -183.321094 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -555.503744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506078 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.247 local terms energy: -187.272487 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -527.006706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.041027 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -164.758 Base-Backbone interact. energy: 1.554 local terms energy: -174.859873 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -475.172000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.182000 (E_RNA) where: Base-Base interactions energy: -312.240 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.511 local terms energy: -162.430915 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -378.516854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516854 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -106.678 Base-Backbone interact. energy: 1.078 local terms energy: -153.031033 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -310.428351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.428351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493526 (E_RNA) where: Base-Base interactions energy: -178.712 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.745 local terms energy: -131.037356 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -12.377 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -325.002485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.002485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189515 (E_RNA) where: Base-Base interactions energy: -186.577 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.323 local terms energy: -138.289658 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -22.622 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: 300 Temperature: 1.300000 Total energy: -245.890161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.005370 (E_RNA) where: Base-Base interactions energy: -136.583 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.262 local terms energy: -109.159736 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -249.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127318 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.307 local terms energy: -115.749787 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -563.208588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239457 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.253 local terms energy: -185.510340 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -560.611888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740209 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.365 local terms energy: -191.718955 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -565.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196159 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.298 local terms energy: -194.896700 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -538.840647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940876 (E_RNA) where: Base-Base interactions energy: -350.194 where: short stacking energy: -160.549 Base-Backbone interact. energy: 1.649 local terms energy: -190.395537 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -48.013 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -436.503829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.531516 (E_RNA) where: Base-Base interactions energy: -290.400 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.995 local terms energy: -145.136811 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -415.909657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.909657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.087311 (E_RNA) where: Base-Base interactions energy: -248.975 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.064 local terms energy: -167.048245 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -35.944 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -300.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.100362 (E_RNA) where: Base-Base interactions energy: -175.321 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.947 local terms energy: -123.832486 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -329.120949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.120949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120949 (E_RNA) where: Base-Base interactions energy: -193.067 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.873 local terms energy: -135.181451 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -19.099 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -261.868182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.868182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.136080 (E_RNA) where: Base-Base interactions energy: -145.504 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.704 local terms energy: -115.927537 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -242.039003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.039003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.217797 (E_RNA) where: Base-Base interactions energy: -136.487 where: short stacking energy: -72.839 Base-Backbone interact. energy: -1.056 local terms energy: -104.674972 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -7.298 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -573.696046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760801 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.251 local terms energy: -195.984092 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -544.978003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055577 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.253 local terms energy: -181.980843 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.987 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -547.727617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813300 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.394 local terms energy: -190.897885 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -504.657212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719871 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.095 local terms energy: -177.092297 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -44.527 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -500.716334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200941 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.183 local terms energy: -166.791327 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -41.344 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -400.294269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.294269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432645 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.089 local terms energy: -145.438579 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -358.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743698 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.491 local terms energy: -152.490162 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -28.516 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -318.981426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.981426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.049248 (E_RNA) where: Base-Base interactions energy: -204.297 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.523 local terms energy: -114.229407 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -263.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.879523 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -70.086 Base-Backbone interact. energy: -0.042 local terms energy: -121.199421 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -235.471009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.471009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.533188 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.306 local terms energy: -96.808902 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -568.058630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081024 (E_RNA) where: Base-Base interactions energy: -370.444 where: short stacking energy: -173.045 Base-Backbone interact. energy: 1.000 local terms energy: -198.637338 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -564.237348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237348 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -171.931 Base-Backbone interact. energy: 1.340 local terms energy: -202.864893 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -534.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107178 (E_RNA) where: Base-Base interactions energy: -360.204 where: short stacking energy: -154.551 Base-Backbone interact. energy: -1.623 local terms energy: -172.280448 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -500.264830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.373868 (E_RNA) where: Base-Base interactions energy: -328.368 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.010 local terms energy: -171.995638 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -52.667 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: 303 Temperature: 1.100000 Total energy: -494.354764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449195 (E_RNA) where: Base-Base interactions energy: -329.351 where: short stacking energy: -145.200 Base-Backbone interact. energy: 0.058 local terms energy: -165.156390 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -44.714 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: 303 Temperature: 1.150000 Total energy: -344.134593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.134593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.238216 (E_RNA) where: Base-Base interactions energy: -203.516 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.468 local terms energy: -140.254108 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -24.519 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -371.698824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.698824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721487 (E_RNA) where: Base-Base interactions energy: -213.946 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.394 local terms energy: -157.381613 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -314.718839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763503 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -67.676 Base-Backbone interact. energy: 0.049 local terms energy: -139.569153 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -10.474 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -305.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.787337 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.505 local terms energy: -119.460346 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -247.356649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.356649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649272 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.079 local terms energy: -109.477386 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -5.538 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -567.598865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601261 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -158.938 Base-Backbone interact. energy: -2.853 local terms energy: -188.315228 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -567.487851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487851 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.435 local terms energy: -195.283833 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -544.363171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714812 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.703 local terms energy: -178.650011 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -529.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.695779 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.065 local terms energy: -186.698049 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -513.508353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.508353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515869 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.197 local terms energy: -177.404532 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -370.442328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.442328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567178 (E_RNA) where: Base-Base interactions energy: -220.710 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.210 local terms energy: -149.647126 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -370.681234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.681234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.712926 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.413 local terms energy: -157.836207 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -365.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.076360 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -99.968 Base-Backbone interact. energy: 0.068 local terms energy: -136.516866 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -20.511 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -283.265361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.265361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.268672 (E_RNA) where: Base-Base interactions energy: -164.499 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.943 local terms energy: -117.827264 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -263.646034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.646034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.819164 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.526 local terms energy: -126.042815 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -572.409731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564390 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.255 local terms energy: -195.028296 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.047 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -571.068581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230697 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.183 local terms energy: -186.737067 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.337 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: 305 Temperature: 1.000000 Total energy: -531.447413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470120 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -159.392 Base-Backbone interact. energy: 0.039 local terms energy: -180.375036 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -53.609 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -531.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.051735 (E_RNA) where: Base-Base interactions energy: -342.287 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.449 local terms energy: -189.315784 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -508.424613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.424613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.472869 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.191 local terms energy: -174.299001 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -389.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.107494 (E_RNA) where: Base-Base interactions energy: -219.576 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.015 local terms energy: -169.515840 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -368.894817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894817 (E_RNA) where: Base-Base interactions energy: -226.790 where: short stacking energy: -93.614 Base-Backbone interact. energy: -0.749 local terms energy: -141.355918 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -302.013384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.180523 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.624 local terms energy: -134.258033 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -290.633713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.633713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.633713 (E_RNA) where: Base-Base interactions energy: -160.975 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.868 local terms energy: -128.791087 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -260.350828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.350828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.488923 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.123 local terms energy: -123.969325 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -11.359 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -569.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548399 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.108 local terms energy: -193.385454 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -54.145 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -560.389908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394657 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.425 local terms energy: -184.548381 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -556.047069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318742 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -169.721 Base-Backbone interact. energy: 0.872 local terms energy: -185.052589 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.650 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -532.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626151 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -167.487 Base-Backbone interact. energy: 0.184 local terms energy: -185.427582 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -54.642 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: 306 Temperature: 1.100000 Total energy: -495.983889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.983889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045880 (E_RNA) where: Base-Base interactions energy: -327.342 where: short stacking energy: -147.210 Base-Backbone interact. energy: -1.133 local terms energy: -167.570689 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -382.793113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.793113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.815649 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.169 local terms energy: -149.573312 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -26.269 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -354.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.942928 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -97.311 Base-Backbone interact. energy: 2.425 local terms energy: -142.995134 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -305.334729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.509167 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -81.449 Base-Backbone interact. energy: -1.250 local terms energy: -141.020348 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -13.638 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -294.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100320 (E_RNA) where: Base-Base interactions energy: -160.903 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.532 local terms energy: -133.665295 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -21.243 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -242.239344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272948 (E_RNA) where: Base-Base interactions energy: -129.547 where: short stacking energy: -55.962 Base-Backbone interact. energy: 0.432 local terms energy: -113.157967 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -552.841303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847344 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -163.047 Base-Backbone interact. energy: 0.096 local terms energy: -184.485178 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -564.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261483 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.446 local terms energy: -188.006707 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.652 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -522.264648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.264648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402093 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.348 local terms energy: -174.235733 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -530.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531856 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.709 local terms energy: -173.877186 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -468.897122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.897122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948985 (E_RNA) where: Base-Base interactions energy: -312.517 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.445 local terms energy: -155.986812 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -33.664 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -368.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.239626 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.405 local terms energy: -149.129845 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -364.319102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.349036 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.299 local terms energy: -150.825621 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -312.660325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.660325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.788447 (E_RNA) where: Base-Base interactions energy: -174.286 where: short stacking energy: -88.974 Base-Backbone interact. energy: 3.794 local terms energy: -142.296270 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -265.052120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.131218 (E_RNA) where: Base-Base interactions energy: -140.136 where: short stacking energy: -63.407 Base-Backbone interact. energy: 0.324 local terms energy: -125.318422 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -7.810 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -244.183346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.193166 (E_RNA) where: Base-Base interactions energy: -121.231 where: short stacking energy: -61.419 Base-Backbone interact. energy: -1.241 local terms energy: -121.720583 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -577.618677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704504 (E_RNA) where: Base-Base interactions energy: -369.852 where: short stacking energy: -179.713 Base-Backbone interact. energy: -0.008 local terms energy: -207.844218 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -56.458 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -558.072198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371868 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.299 local terms energy: -180.891898 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -49.004 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -538.539671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.539671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649176 (E_RNA) where: Base-Base interactions energy: -343.317 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.292 local terms energy: -195.624181 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -534.584050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793152 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.102 local terms energy: -181.246383 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -462.121898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.566899 (E_RNA) where: Base-Base interactions energy: -296.716 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.282 local terms energy: -165.568949 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.570 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -366.453436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.453436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556630 (E_RNA) where: Base-Base interactions energy: -211.305 where: short stacking energy: -94.150 Base-Backbone interact. energy: 0.332 local terms energy: -155.583451 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -365.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444262 (E_RNA) where: Base-Base interactions energy: -220.336 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.591 local terms energy: -144.516804 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -288.700129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.700129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.737281 (E_RNA) where: Base-Base interactions energy: -160.476 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.927 local terms energy: -127.334827 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -265.310292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412147 (E_RNA) where: Base-Base interactions energy: -147.172 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.046 local terms energy: -118.193938 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -257.389962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.389962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.416089 (E_RNA) where: Base-Base interactions energy: -148.833 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.560 local terms energy: -108.023523 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: 3.721 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -569.288806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321509 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -176.560 Base-Backbone interact. energy: -0.182 local terms energy: -183.973686 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -555.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006489 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -170.974 Base-Backbone interact. energy: 1.153 local terms energy: -188.321386 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -530.452288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.452288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520488 (E_RNA) where: Base-Base interactions energy: -356.352 where: short stacking energy: -154.112 Base-Backbone interact. energy: 0.367 local terms energy: -174.535592 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -544.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814630 (E_RNA) where: Base-Base interactions energy: -352.770 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.117 local terms energy: -191.927690 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -484.638524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659051 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.064 local terms energy: -165.464885 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -371.958445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.996470 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -113.160 Base-Backbone interact. energy: 0.191 local terms energy: -138.011890 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -351.464822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.464822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.470240 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -101.787 Base-Backbone interact. energy: 2.360 local terms energy: -146.735511 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -295.391519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.391519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429282 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.452 local terms energy: -116.560020 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -271.715865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.715865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.792981 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.699 local terms energy: -138.445397 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -262.211054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.211054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.220865 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.434 local terms energy: -112.205396 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -560.026435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066110 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.148 local terms energy: -188.654354 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -555.870701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942307 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.092 local terms energy: -201.146759 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -54.635 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -539.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401173 (E_RNA) where: Base-Base interactions energy: -362.872 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.534 local terms energy: -175.995163 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -519.100841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.100841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154329 (E_RNA) where: Base-Base interactions energy: -337.503 where: short stacking energy: -162.256 Base-Backbone interact. energy: 0.357 local terms energy: -182.008610 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -457.906336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.906336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910094 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.335 local terms energy: -163.917658 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -379.056479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270894 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.582 local terms energy: -159.861072 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -321.336066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.393621 (E_RNA) where: Base-Base interactions energy: -196.454 where: short stacking energy: -87.429 Base-Backbone interact. energy: -1.340 local terms energy: -123.599702 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -13.988 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -278.799411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.110811 (E_RNA) where: Base-Base interactions energy: -146.291 where: short stacking energy: -66.259 Base-Backbone interact. energy: -0.484 local terms energy: -132.335295 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -264.589790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.648527 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -85.327 Base-Backbone interact. energy: 0.353 local terms energy: -111.272282 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -5.556 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -275.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749127 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -86.719 Base-Backbone interact. energy: 0.232 local terms energy: -119.586050 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -569.306864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357353 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -171.051 Base-Backbone interact. energy: 0.262 local terms energy: -205.546448 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -558.387965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448422 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.013 local terms energy: -190.414345 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -532.340817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425131 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.207 local terms energy: -174.319883 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.071 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -512.397388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.397388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530688 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.160 local terms energy: -186.809330 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -450.270644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.270644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.270644 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -118.775 Base-Backbone interact. energy: 0.229 local terms energy: -154.122253 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -389.240480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.240480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.321136 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.250 local terms energy: -137.882962 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -27.898 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -349.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.170007 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.041 local terms energy: -139.308800 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -287.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.432669 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.143 local terms energy: -130.753377 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -258.660843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.813809 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -76.036 Base-Backbone interact. energy: -0.822 local terms energy: -120.848637 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -277.721732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.721732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.746942 (E_RNA) where: Base-Base interactions energy: -150.783 where: short stacking energy: -76.451 Base-Backbone interact. energy: 0.193 local terms energy: -127.156990 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.297165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384429 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.062 local terms energy: -197.078194 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -48.880 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: 312 Temperature: 0.950000 Total energy: -564.250894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442274 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.562 local terms energy: -193.162129 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -549.416912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424634 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.538 local terms energy: -189.182604 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -509.035027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.035027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080274 (E_RNA) where: Base-Base interactions energy: -334.150 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.675 local terms energy: -174.255041 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -473.457012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.487759 (E_RNA) where: Base-Base interactions energy: -301.896 where: short stacking energy: -124.001 Base-Backbone interact. energy: 1.552 local terms energy: -173.143224 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -383.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.634943 (E_RNA) where: Base-Base interactions energy: -237.144 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.332 local terms energy: -146.158954 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -358.451494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.451494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.699890 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -96.253 Base-Backbone interact. energy: -1.387 local terms energy: -139.124487 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -26.979 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -303.736183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.736183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.782683 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.356 local terms energy: -123.535224 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -276.612300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.612300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.646980 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.242 local terms energy: -117.412311 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -267.556659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.556659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.822369 (E_RNA) where: Base-Base interactions energy: -166.211 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.659 local terms energy: -100.951484 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -585.617400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649587 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.444 local terms energy: -198.614858 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -56.043 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: 313 Temperature: 0.950000 Total energy: -551.374974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374974 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.056 local terms energy: -186.973599 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -529.246372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394106 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.327 local terms energy: -165.756743 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -530.945947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964677 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.234 local terms energy: -162.458325 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -446.803422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095648 (E_RNA) where: Base-Base interactions energy: -286.958 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.276 local terms energy: -159.861584 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -33.084 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -366.675503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.675503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960790 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.452 local terms energy: -133.886036 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -22.639 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -377.412458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505810 (E_RNA) where: Base-Base interactions energy: -228.201 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.435 local terms energy: -148.869802 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -356.603940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.603940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675962 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -106.393 Base-Backbone interact. energy: -1.446 local terms energy: -140.975918 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -294.615889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.633107 (E_RNA) where: Base-Base interactions energy: -172.020 where: short stacking energy: -88.470 Base-Backbone interact. energy: 0.712 local terms energy: -123.324833 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -254.414844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.414844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.426501 (E_RNA) where: Base-Base interactions energy: -145.408 where: short stacking energy: -62.732 Base-Backbone interact. energy: 1.220 local terms energy: -110.238543 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -8.051 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -576.795907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838930 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.010 local terms energy: -204.795892 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -540.846318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121900 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.910 local terms energy: -195.048177 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -534.564338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.617776 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -144.537 Base-Backbone interact. energy: 0.035 local terms energy: -181.547796 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -525.149579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202508 (E_RNA) where: Base-Base interactions energy: -340.528 where: short stacking energy: -163.575 Base-Backbone interact. energy: -1.062 local terms energy: -183.612050 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -462.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.638546 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.238 local terms energy: -157.531583 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -390.080125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.121683 (E_RNA) where: Base-Base interactions energy: -247.092 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.449 local terms energy: -142.581310 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -25.682 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -378.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955639 (E_RNA) where: Base-Base interactions energy: -226.937 where: short stacking energy: -107.489 Base-Backbone interact. energy: 0.805 local terms energy: -152.824362 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -26.433 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -338.200813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.211065 (E_RNA) where: Base-Base interactions energy: -209.948 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.630 local terms energy: -127.633251 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -255.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.932002 (E_RNA) where: Base-Base interactions energy: -146.474 where: short stacking energy: -63.831 Base-Backbone interact. energy: 2.194 local terms energy: -111.651209 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -1.165 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -271.959601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.959601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.959601 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.928 local terms energy: -121.257714 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -563.160685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225912 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.075 local terms energy: -196.852846 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -535.542656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743141 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.214 local terms energy: -190.599709 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -547.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.385701 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.445 local terms energy: -177.362221 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.897 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -522.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.114270 (E_RNA) where: Base-Base interactions energy: -345.963 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.507 local terms energy: -176.644370 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.920 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -459.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.577457 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -124.980 Base-Backbone interact. energy: 1.671 local terms energy: -166.127370 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -383.169614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.211246 (E_RNA) where: Base-Base interactions energy: -236.992 where: short stacking energy: -102.800 Base-Backbone interact. energy: -2.644 local terms energy: -143.575241 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -25.076 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -383.476787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.476787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560374 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.005 local terms energy: -148.088799 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -27.100 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -338.291969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.291969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.310766 (E_RNA) where: Base-Base interactions energy: -215.591 where: short stacking energy: -108.845 Base-Backbone interact. energy: 2.111 local terms energy: -124.830329 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -259.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.218381 (E_RNA) where: Base-Base interactions energy: -137.872 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.274 local terms energy: -122.072079 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -285.482121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.482121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.651730 (E_RNA) where: Base-Base interactions energy: -166.041 where: short stacking energy: -71.098 Base-Backbone interact. energy: 0.660 local terms energy: -120.270646 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -560.638561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665349 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.086 local terms energy: -194.051175 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -56.182 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -560.077671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154479 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -155.653 Base-Backbone interact. energy: 0.010 local terms energy: -199.572782 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -55.373 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -542.423553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432978 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.835 local terms energy: -191.355848 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -502.168397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247894 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -151.134 Base-Backbone interact. energy: 0.608 local terms energy: -183.944980 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -471.432106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.432106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.432106 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.401 local terms energy: -160.309906 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -383.702365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.702365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817250 (E_RNA) where: Base-Base interactions energy: -220.049 where: short stacking energy: -114.001 Base-Backbone interact. energy: 0.175 local terms energy: -163.943755 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -37.131 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -361.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657438 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -104.638 Base-Backbone interact. energy: 1.033 local terms energy: -138.882991 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -325.382875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.382875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.401655 (E_RNA) where: Base-Base interactions energy: -194.537 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.630 local terms energy: -130.233947 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -251.027085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.027085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.578119 (E_RNA) where: Base-Base interactions energy: -128.778 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.146 local terms energy: -122.653478 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -280.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594667 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -67.437 Base-Backbone interact. energy: 0.125 local terms energy: -123.865689 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -15.999 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -570.108848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108848 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.293 local terms energy: -200.008275 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -548.363607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.505714 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -167.461 Base-Backbone interact. energy: -1.573 local terms energy: -174.832126 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -523.205157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264975 (E_RNA) where: Base-Base interactions energy: -344.883 where: short stacking energy: -162.374 Base-Backbone interact. energy: -1.411 local terms energy: -176.971532 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -499.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816087 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.257 local terms energy: -166.182089 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -44.701 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -494.818567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.818567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934962 (E_RNA) where: Base-Base interactions energy: -326.719 where: short stacking energy: -152.810 Base-Backbone interact. energy: -1.790 local terms energy: -166.426078 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -367.865533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290453 (E_RNA) where: Base-Base interactions energy: -231.760 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.772 local terms energy: -135.758417 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -34.339 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -399.512143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.512143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.685200 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.746 local terms energy: -136.992527 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -341.191313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.191313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.332097 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -95.646 Base-Backbone interact. energy: 0.524 local terms energy: -132.687553 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -18.463 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -251.551380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.551380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713940 (E_RNA) where: Base-Base interactions energy: -126.328 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.224 local terms energy: -125.161735 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -7.519 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: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -263.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.882417 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -65.442 Base-Backbone interact. energy: -2.824 local terms energy: -112.530842 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -6.190 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -569.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804911 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -177.876 Base-Backbone interact. energy: 0.662 local terms energy: -193.069129 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -55.571 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -550.579894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781488 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.694 local terms energy: -196.725905 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -51.331 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: 318 Temperature: 1.000000 Total energy: -515.099215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206442 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -145.214 Base-Backbone interact. energy: 0.212 local terms energy: -178.532523 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -504.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303043 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.098 local terms energy: -160.297189 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -519.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.294271 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -154.435 Base-Backbone interact. energy: -1.063 local terms energy: -184.648488 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -389.770452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.270821 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -93.770 Base-Backbone interact. energy: -1.236 local terms energy: -153.886575 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -361.784857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.846824 (E_RNA) where: Base-Base interactions energy: -210.764 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.336 local terms energy: -150.746871 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -346.539029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.539029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.622124 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.144 local terms energy: -141.866805 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -11.340 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -264.415513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.415513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.415513 (E_RNA) where: Base-Base interactions energy: -139.710 where: short stacking energy: -71.724 Base-Backbone interact. energy: -1.495 local terms energy: -123.210116 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -250.184132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.184132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.238072 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -54.729 Base-Backbone interact. energy: 0.158 local terms energy: -114.113866 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -2.022 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -559.574608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668121 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.019 local terms energy: -191.821066 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -551.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379507 (E_RNA) where: Base-Base interactions energy: -358.933 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.370 local terms energy: -192.076732 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -537.405644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418740 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.189 local terms energy: -179.794996 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -510.983505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999884 (E_RNA) where: Base-Base interactions energy: -328.740 where: short stacking energy: -137.852 Base-Backbone interact. energy: 0.128 local terms energy: -182.388066 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -520.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887529 (E_RNA) where: Base-Base interactions energy: -340.595 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.010 local terms energy: -180.282791 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -359.852099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.903902 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -92.983 Base-Backbone interact. energy: -1.057 local terms energy: -143.252337 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -17.128 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -380.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170260 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.217 local terms energy: -138.448300 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -338.373322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.373322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494056 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.467 local terms energy: -137.383803 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -16.003 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -253.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.323546 (E_RNA) where: Base-Base interactions energy: -125.820 where: short stacking energy: -71.092 Base-Backbone interact. energy: 0.606 local terms energy: -128.109677 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -265.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.008406 (E_RNA) where: Base-Base interactions energy: -158.240 where: short stacking energy: -76.187 Base-Backbone interact. energy: -1.014 local terms energy: -106.754499 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -561.604492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.616740 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -150.656 Base-Backbone interact. energy: 0.912 local terms energy: -188.538658 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -563.592974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737765 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -163.695 Base-Backbone interact. energy: 0.083 local terms energy: -194.802449 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -51.537 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -547.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815181 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -167.030 Base-Backbone interact. energy: -1.436 local terms energy: -190.156151 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -491.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306309 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.301 local terms energy: -158.867855 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -43.242 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -507.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571609 (E_RNA) where: Base-Base interactions energy: -337.610 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.522 local terms energy: -169.439926 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -381.856745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.947830 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -129.796 Base-Backbone interact. energy: -0.546 local terms energy: -146.709737 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -363.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068317 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.302 local terms energy: -149.492452 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -25.660 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -317.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.515727 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.303 local terms energy: -136.831836 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -14.587 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -274.179920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.179920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.270154 (E_RNA) where: Base-Base interactions energy: -158.682 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.716 local terms energy: -114.871418 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -12.971 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -236.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570224 (E_RNA) where: Base-Base interactions energy: -131.158 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.467 local terms energy: -104.944570 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -6.672 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -560.062030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085935 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.309 local terms energy: -191.860992 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -50.336 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -543.827675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966799 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.211 local terms energy: -183.478364 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -546.652083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.686837 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.173 local terms energy: -194.776464 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -52.873 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -507.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868197 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -150.512 Base-Backbone interact. energy: 0.007 local terms energy: -180.291173 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -471.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.824726 (E_RNA) where: Base-Base interactions energy: -302.548 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.930 local terms energy: -168.346967 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -375.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582688 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -125.171 Base-Backbone interact. energy: 1.318 local terms energy: -151.731424 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -35.603 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -365.310453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.310453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.310453 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -105.222 Base-Backbone interact. energy: -1.229 local terms energy: -133.985643 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -317.969846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.969846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970975 (E_RNA) where: Base-Base interactions energy: -176.135 where: short stacking energy: -88.970 Base-Backbone interact. energy: -0.743 local terms energy: -141.092693 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -252.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.973543 (E_RNA) where: Base-Base interactions energy: -126.391 where: short stacking energy: -61.819 Base-Backbone interact. energy: -1.246 local terms energy: -125.336347 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -9.594 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -240.882895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.882895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.029100 (E_RNA) where: Base-Base interactions energy: -122.870 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.956 local terms energy: -117.203196 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -4.657 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -571.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628124 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.302 local terms energy: -195.515263 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -573.618171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674270 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.157 local terms energy: -199.259752 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -530.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180356 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -151.367 Base-Backbone interact. energy: 0.447 local terms energy: -179.676494 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -503.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236138 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -149.481 Base-Backbone interact. energy: 0.125 local terms energy: -167.380374 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -499.021391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.143039 (E_RNA) where: Base-Base interactions energy: -320.475 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.064 local terms energy: -178.603741 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -390.207114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.207114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642471 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.392 local terms energy: -144.715521 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -351.198990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.198990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.226332 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.473 local terms energy: -135.301616 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -347.037153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327339 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -98.518 Base-Backbone interact. energy: 0.854 local terms energy: -143.733406 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -21.140 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -247.390557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.390557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.646721 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.080 local terms energy: -107.602883 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -246.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.686170 (E_RNA) where: Base-Base interactions energy: -136.101 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.282 local terms energy: -111.302815 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -584.743887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834225 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -169.738 Base-Backbone interact. energy: 0.275 local terms energy: -204.985911 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -564.312331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351057 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.168 local terms energy: -183.432358 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -538.218110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262165 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.078 local terms energy: -185.471515 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -485.289071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396259 (E_RNA) where: Base-Base interactions energy: -308.991 where: short stacking energy: -134.271 Base-Backbone interact. energy: -1.237 local terms energy: -175.167925 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.230 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -489.767127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.792548 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.506 local terms energy: -160.731068 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -367.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.211978 (E_RNA) where: Base-Base interactions energy: -211.291 where: short stacking energy: -109.600 Base-Backbone interact. energy: 0.402 local terms energy: -156.323854 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -381.545951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.545951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613209 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.248 local terms energy: -152.388352 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -348.234440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289515 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -103.187 Base-Backbone interact. energy: -2.391 local terms energy: -132.934510 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -267.170635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.170635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242395 (E_RNA) where: Base-Base interactions energy: -140.288 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.661 local terms energy: -126.293307 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -246.805747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.805747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845835 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.491 local terms energy: -110.646992 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -570.495677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621544 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.135 local terms energy: -200.329858 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -547.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901064 (E_RNA) where: Base-Base interactions energy: -348.532 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.021 local terms energy: -199.348109 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -52.597 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -548.080124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189815 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.248 local terms energy: -187.293926 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -52.975 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -504.402659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473405 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.446 local terms energy: -173.106252 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -444.923459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.923459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.923459 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.325 local terms energy: -158.493495 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -377.183117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.364560 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.364 local terms energy: -154.027446 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -27.332 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -385.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.690512 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.324 local terms energy: -144.450535 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -313.286646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.286646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373775 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -89.311 Base-Backbone interact. energy: -2.038 local terms energy: -117.036083 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -242.854425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.854425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.854425 (E_RNA) where: Base-Base interactions energy: -127.410 where: short stacking energy: -49.198 Base-Backbone interact. energy: -1.826 local terms energy: -113.618357 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -268.314698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.314698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.318345 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -58.888 Base-Backbone interact. energy: 1.985 local terms energy: -113.859273 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -575.969549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997846 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.266 local terms energy: -187.718404 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -566.959821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085495 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.159 local terms energy: -195.713140 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -510.248479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255928 (E_RNA) where: Base-Base interactions energy: -323.073 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.190 local terms energy: -186.993738 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -47.379 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -514.736119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754449 (E_RNA) where: Base-Base interactions energy: -339.923 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.089 local terms energy: -174.742071 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -440.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.307856 (E_RNA) where: Base-Base interactions energy: -267.788 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.758 local terms energy: -171.761051 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -385.635242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.635242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.669175 (E_RNA) where: Base-Base interactions energy: -222.067 where: short stacking energy: -106.843 Base-Backbone interact. energy: -1.142 local terms energy: -162.459642 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -28.957 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -375.508788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.609772 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -113.555 Base-Backbone interact. energy: 0.945 local terms energy: -144.141925 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -315.822696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970921 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.462 local terms energy: -121.917193 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -8.144 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -241.732972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.732972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.738139 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.555 local terms energy: -121.004763 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -251.908696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.908696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.009866 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.295 local terms energy: -115.028070 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -566.071164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109041 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.334 local terms energy: -189.898888 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -54.595 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -561.046530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134966 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -153.473 Base-Backbone interact. energy: 0.033 local terms energy: -199.264257 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -524.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915405 (E_RNA) where: Base-Base interactions energy: -332.428 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.062 local terms energy: -192.425748 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -48.558 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -481.243694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.243694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.243694 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -136.940 Base-Backbone interact. energy: 3.274 local terms energy: -163.465709 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -440.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.708887 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.486 local terms energy: -163.410226 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -378.399313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.399313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560921 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.386 local terms energy: -144.599740 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -31.739 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -361.545521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.545521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.684957 (E_RNA) where: Base-Base interactions energy: -217.001 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.926 local terms energy: -143.758355 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -315.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.743529 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.812 local terms energy: -125.206994 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -268.750908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.069762 (E_RNA) where: Base-Base interactions energy: -145.415 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.466 local terms energy: -123.189319 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -252.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.494400 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -71.387 Base-Backbone interact. energy: 0.446 local terms energy: -104.981154 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -567.933995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980302 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -182.591 Base-Backbone interact. energy: -0.032 local terms energy: -201.770617 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -55.150 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: 327 Temperature: 0.950000 Total energy: -537.774977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822059 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.673 local terms energy: -189.590851 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.880 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -557.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284402 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -168.261 Base-Backbone interact. energy: 0.315 local terms energy: -188.307812 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -498.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.133899 (E_RNA) where: Base-Base interactions energy: -327.701 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.044 local terms energy: -170.388363 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -45.488 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -431.150189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.150189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259684 (E_RNA) where: Base-Base interactions energy: -276.596 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.182 local terms energy: -154.482258 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -408.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226411 (E_RNA) where: Base-Base interactions energy: -240.213 where: short stacking energy: -114.538 Base-Backbone interact. energy: 0.097 local terms energy: -168.110626 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -25.383 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -349.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.485560 (E_RNA) where: Base-Base interactions energy: -205.945 where: short stacking energy: -104.050 Base-Backbone interact. energy: 0.285 local terms energy: -143.825645 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -364.607845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.607845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753071 (E_RNA) where: Base-Base interactions energy: -230.953 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.389 local terms energy: -133.410889 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -24.091 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -279.232390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.235582 (E_RNA) where: Base-Base interactions energy: -146.693 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.953 local terms energy: -131.589098 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -250.971675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.971675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.462199 (E_RNA) where: Base-Base interactions energy: -152.297 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.524 local terms energy: -98.641377 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -562.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200379 (E_RNA) where: Base-Base interactions energy: -367.396 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.420 local terms energy: -194.383683 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -562.116171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116171 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.040 local terms energy: -187.981594 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -557.686006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702168 (E_RNA) where: Base-Base interactions energy: -373.425 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.374 local terms energy: -183.903044 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.542 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -516.097427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159081 (E_RNA) where: Base-Base interactions energy: -338.908 where: short stacking energy: -149.822 Base-Backbone interact. energy: 0.535 local terms energy: -177.786486 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -454.286026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345998 (E_RNA) where: Base-Base interactions energy: -289.107 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.185 local terms energy: -165.053964 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -424.810792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810792 (E_RNA) where: Base-Base interactions energy: -291.512 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.011 local terms energy: -133.288367 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -366.349054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.349054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.407501 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.761 local terms energy: -143.307710 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -28.929 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -338.947810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.947810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.224227 (E_RNA) where: Base-Base interactions energy: -200.718 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.401 local terms energy: -138.105016 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -263.329536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.329536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410897 (E_RNA) where: Base-Base interactions energy: -141.183 where: short stacking energy: -72.571 Base-Backbone interact. energy: 0.469 local terms energy: -122.697200 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -253.053391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.053391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053391 (E_RNA) where: Base-Base interactions energy: -141.125 where: short stacking energy: -70.824 Base-Backbone interact. energy: 0.058 local terms energy: -111.986625 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -557.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931715 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -159.248 Base-Backbone interact. energy: 0.119 local terms energy: -181.974757 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -553.492871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517423 (E_RNA) where: Base-Base interactions energy: -359.390 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.329 local terms energy: -193.798241 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -548.639658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673537 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.134 local terms energy: -178.879802 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.834 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: 329 Temperature: 1.050000 Total energy: -510.662732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711094 (E_RNA) where: Base-Base interactions energy: -335.936 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.116 local terms energy: -174.658929 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -39.462 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -479.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610393 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -148.513 Base-Backbone interact. energy: -1.331 local terms energy: -172.212156 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -45.439 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -361.583628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.583628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958894 (E_RNA) where: Base-Base interactions energy: -202.043 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.514 local terms energy: -159.401881 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -34.743 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: 329 Temperature: 1.200000 Total energy: -375.959335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110361 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -113.319 Base-Backbone interact. energy: 0.366 local terms energy: -140.502825 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -27.106 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -350.151404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.151404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429949 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.837 local terms energy: -132.437110 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -259.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.693722 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.595 local terms energy: -113.160623 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -7.663 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -263.823421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.823421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.895289 (E_RNA) where: Base-Base interactions energy: -156.229 where: short stacking energy: -74.999 Base-Backbone interact. energy: 1.486 local terms energy: -109.152068 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -6.003 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -573.673833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717485 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.205 local terms energy: -191.126652 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -556.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527931 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -160.284 Base-Backbone interact. energy: -1.111 local terms energy: -185.623332 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -536.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282476 (E_RNA) where: Base-Base interactions energy: -347.883 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.094 local terms energy: -188.305412 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.323 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -524.180260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397313 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.020 local terms energy: -178.778636 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -479.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.072444 (E_RNA) where: Base-Base interactions energy: -311.083 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.083 local terms energy: -168.905849 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -40.614 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: 330 Temperature: 1.150000 Total energy: -351.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.559720 (E_RNA) where: Base-Base interactions energy: -218.669 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.148 local terms energy: -132.742503 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -23.762 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -400.562680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.562680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.789212 (E_RNA) where: Base-Base interactions energy: -257.670 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.112 local terms energy: -143.007262 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -33.359 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -299.264758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.278071 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -81.424 Base-Backbone interact. energy: 0.518 local terms energy: -135.083253 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -270.818600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829928 (E_RNA) where: Base-Base interactions energy: -148.254 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.351 local terms energy: -122.224836 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -10.610 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -246.965552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.965552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.112743 (E_RNA) where: Base-Base interactions energy: -142.985 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.775 local terms energy: -103.351968 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -565.717332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717332 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.109 local terms energy: -192.297627 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -557.435272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435272 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -170.323 Base-Backbone interact. energy: 0.669 local terms energy: -189.672700 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -528.404517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475429 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.507 local terms energy: -178.372471 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -518.999524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005515 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.101 local terms energy: -203.124927 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -498.844800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.973440 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -149.239 Base-Backbone interact. energy: 1.212 local terms energy: -177.376055 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -428.696298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.696298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.093145 (E_RNA) where: Base-Base interactions energy: -274.918 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.341 local terms energy: -153.834207 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -341.338471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.338471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397829 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.408 local terms energy: -124.062925 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -315.499090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.499090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.499090 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.294 local terms energy: -133.898231 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -14.954 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -289.698180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.700763 (E_RNA) where: Base-Base interactions energy: -168.791 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.975 local terms energy: -119.935146 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -260.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.527585 (E_RNA) where: Base-Base interactions energy: -148.467 where: short stacking energy: -58.955 Base-Backbone interact. energy: -0.277 local terms energy: -111.783447 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -4.269 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -580.506852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569466 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.033 local terms energy: -187.718574 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.787 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -571.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553874 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.022 local terms energy: -187.249119 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -55.335 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -518.310690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356022 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.415 local terms energy: -184.173678 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -515.955482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981739 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.222 local terms energy: -177.980204 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -484.972142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075224 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -129.659 Base-Backbone interact. energy: 0.066 local terms energy: -156.113650 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -37.136 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -426.514665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.514665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611129 (E_RNA) where: Base-Base interactions energy: -274.558 where: short stacking energy: -116.985 Base-Backbone interact. energy: 0.358 local terms energy: -152.411613 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -29.201 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -360.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670324 (E_RNA) where: Base-Base interactions energy: -230.288 where: short stacking energy: -94.776 Base-Backbone interact. energy: -1.111 local terms energy: -129.270909 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -286.197805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.197805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.355035 (E_RNA) where: Base-Base interactions energy: -146.826 where: short stacking energy: -85.008 Base-Backbone interact. energy: 0.194 local terms energy: -139.722933 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -19.810 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -284.895631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.895631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199860 (E_RNA) where: Base-Base interactions energy: -157.493 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.501 local terms energy: -127.206317 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -293.600694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.600694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.745766 (E_RNA) where: Base-Base interactions energy: -163.646 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.988 local terms energy: -129.112261 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -567.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766921 (E_RNA) where: Base-Base interactions energy: -377.657 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.695 local terms energy: -189.414003 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.055 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: 333 Temperature: 0.950000 Total energy: -568.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805170 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -170.166 Base-Backbone interact. energy: 0.452 local terms energy: -191.338198 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -51.851 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: 333 Temperature: 1.000000 Total energy: -531.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794470 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.132 local terms energy: -185.570850 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -514.134612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.134612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.299585 (E_RNA) where: Base-Base interactions energy: -329.429 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.452 local terms energy: -184.418469 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -47.320 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -459.505379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.505379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532681 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.229 local terms energy: -155.978930 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -460.619089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.619089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641059 (E_RNA) where: Base-Base interactions energy: -309.554 where: short stacking energy: -124.349 Base-Backbone interact. energy: -1.070 local terms energy: -150.016692 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -378.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687929 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.418 local terms energy: -141.758823 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -277.661607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661607 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -80.268 Base-Backbone interact. energy: -1.576 local terms energy: -133.733227 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -17.722 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -277.386419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.386419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.574563 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.741 local terms energy: -130.156218 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -10.238 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -300.383540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402661 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -75.738 Base-Backbone interact. energy: -1.164 local terms energy: -123.857062 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -576.108477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132591 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.080 local terms energy: -192.777610 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -54.329 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -557.581968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631613 (E_RNA) where: Base-Base interactions energy: -359.866 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.267 local terms energy: -197.498322 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -536.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659326 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -168.118 Base-Backbone interact. energy: 0.687 local terms energy: -178.304347 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -515.142103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364077 (E_RNA) where: Base-Base interactions energy: -333.674 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.635 local terms energy: -181.055383 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -470.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842071 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.350 local terms energy: -168.050566 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.584649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626043 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.527 local terms energy: -165.520559 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -29.439 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -346.232236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.238469 (E_RNA) where: Base-Base interactions energy: -203.381 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.493 local terms energy: -142.364194 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -355.450008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.450008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.625915 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -88.425 Base-Backbone interact. energy: 0.167 local terms energy: -151.728641 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -30.558 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -338.979215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.979215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.151504 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.381 local terms energy: -126.911644 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -245.293699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.293699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.495449 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -63.120 Base-Backbone interact. energy: -1.020 local terms energy: -109.082720 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -587.341926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582990 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -164.479 Base-Backbone interact. energy: 0.877 local terms energy: -199.427631 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -557.316667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346590 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.194 local terms energy: -194.017399 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -530.788074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964672 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.312 local terms energy: -184.474649 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.537 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -527.262797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288587 (E_RNA) where: Base-Base interactions energy: -345.778 where: short stacking energy: -149.327 Base-Backbone interact. energy: -1.334 local terms energy: -180.176785 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -467.214283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.241149 (E_RNA) where: Base-Base interactions energy: -311.296 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.102 local terms energy: -155.843008 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -379.745448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.745448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.865334 (E_RNA) where: Base-Base interactions energy: -226.620 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.966 local terms energy: -152.278984 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -23.280 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -341.942028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065277 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -99.443 Base-Backbone interact. energy: 0.712 local terms energy: -129.032093 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -349.461458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.461458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.634000 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.689 local terms energy: -140.888324 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -17.164 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -293.424762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.424762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.838174 (E_RNA) where: Base-Base interactions energy: -164.976 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.944 local terms energy: -127.918623 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -11.106 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: 335 Temperature: 1.350000 Total energy: -240.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.102789 (E_RNA) where: Base-Base interactions energy: -126.546 where: short stacking energy: -63.197 Base-Backbone interact. energy: 1.220 local terms energy: -115.776712 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -7.423 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -566.055906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065559 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.134 local terms energy: -186.463973 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -565.627234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683624 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.192 local terms energy: -193.034611 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -535.081371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.135664 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.197 local terms energy: -188.766066 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -47.060 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -516.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888160 (E_RNA) where: Base-Base interactions energy: -333.806 where: short stacking energy: -157.839 Base-Backbone interact. energy: 0.781 local terms energy: -183.862670 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -478.643061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.643061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747268 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.101 local terms energy: -157.216949 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -368.460510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.568236 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.192 local terms energy: -145.822368 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.010 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: 336 Temperature: 1.200000 Total energy: -348.788995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062164 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.205 local terms energy: -153.817304 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -298.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.456889 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -85.938 Base-Backbone interact. energy: 1.094 local terms energy: -129.648161 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -288.089459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.089459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.151096 (E_RNA) where: Base-Base interactions energy: -165.330 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.551 local terms energy: -122.270459 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -16.788 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -253.740616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.740616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810002 (E_RNA) where: Base-Base interactions energy: -136.770 where: short stacking energy: -61.764 Base-Backbone interact. energy: 1.315 local terms energy: -118.354706 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -3.351 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -580.044479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071786 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.047 local terms energy: -198.135102 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -55.317 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -563.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203917 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.769 local terms energy: -195.964435 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -536.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802750 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.001 local terms energy: -180.296512 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -531.538253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649679 (E_RNA) where: Base-Base interactions energy: -349.338 where: short stacking energy: -155.868 Base-Backbone interact. energy: 0.362 local terms energy: -182.673903 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -449.300079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.300079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407629 (E_RNA) where: Base-Base interactions energy: -285.200 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.672 local terms energy: -163.535274 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -375.208091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.208091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479823 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.867 local terms energy: -147.541767 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -387.421152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.421152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.507739 (E_RNA) where: Base-Base interactions energy: -248.144 where: short stacking energy: -101.518 Base-Backbone interact. energy: -1.061 local terms energy: -138.303403 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -20.698 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -309.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.701191 (E_RNA) where: Base-Base interactions energy: -181.346 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.458 local terms energy: -127.897625 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -10.258 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -288.164202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.164202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.261951 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.376 local terms energy: -113.359761 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -247.009570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009570 (E_RNA) where: Base-Base interactions energy: -130.129 where: short stacking energy: -52.044 Base-Backbone interact. energy: -0.722 local terms energy: -116.158006 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -585.096162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182001 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.080 local terms energy: -204.206084 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -53.730 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -568.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724620 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.078 local terms energy: -181.672496 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -546.455448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536723 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.138 local terms energy: -188.543211 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.659 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -534.582124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640403 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.141 local terms energy: -177.549667 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -492.926913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995159 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.518 local terms energy: -174.822487 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -364.204228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.218019 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.056 local terms energy: -140.163859 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -27.666 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -381.688540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.688540 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -108.762 Base-Backbone interact. energy: -0.777 local terms energy: -131.671323 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -325.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.410252 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.540 local terms energy: -139.002891 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -262.062357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.062357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.132627 (E_RNA) where: Base-Base interactions energy: -134.353 where: short stacking energy: -66.710 Base-Backbone interact. energy: 0.270 local terms energy: -128.050389 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -271.448938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.505454 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.110 local terms energy: -116.661544 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -580.796807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998098 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -175.922 Base-Backbone interact. energy: 0.105 local terms energy: -211.660757 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -57.244 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -563.700236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724303 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.112 local terms energy: -186.077815 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -540.093121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093121 (E_RNA) where: Base-Base interactions energy: -353.951 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.061 local terms energy: -186.081607 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -528.122180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218220 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.407 local terms energy: -188.824111 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -508.491914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526837 (E_RNA) where: Base-Base interactions energy: -333.368 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.176 local terms energy: -174.982154 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -381.036378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358338 (E_RNA) where: Base-Base interactions energy: -230.922 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.423 local terms energy: -150.013648 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -29.218 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -331.643928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.643928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.643928 (E_RNA) where: Base-Base interactions energy: -197.329 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.486 local terms energy: -133.828321 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -250.209668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.209668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.209668 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -72.301 Base-Backbone interact. energy: 0.148 local terms energy: -97.252264 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -9.321 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -312.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.582323 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.023 local terms energy: -130.202562 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -246.685459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.685459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.847361 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.452 local terms energy: -110.310307 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -575.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015502 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.129 local terms energy: -211.843561 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -559.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353333 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.375 local terms energy: -191.148104 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -542.597936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644737 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.555 local terms energy: -187.056251 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -56.721 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -521.062040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211459 (E_RNA) where: Base-Base interactions energy: -345.377 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.394 local terms energy: -175.441030 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -504.223432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.223432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.223432 (E_RNA) where: Base-Base interactions energy: -327.662 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.050 local terms energy: -176.511923 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -405.642266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.642266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.646542 (E_RNA) where: Base-Base interactions energy: -255.679 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.539 local terms energy: -149.429330 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -344.709393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.709393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.861922 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.952 local terms energy: -133.336816 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -303.332334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.332334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455609 (E_RNA) where: Base-Base interactions energy: -178.752 where: short stacking energy: -88.830 Base-Backbone interact. energy: 5.088 local terms energy: -129.791486 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -268.571028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.571028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.657355 (E_RNA) where: Base-Base interactions energy: -142.773 where: short stacking energy: -77.631 Base-Backbone interact. energy: -0.406 local terms energy: -125.477979 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -295.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.011657 (E_RNA) where: Base-Base interactions energy: -172.168 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.697 local terms energy: -122.146734 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -569.682060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803819 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.853 local terms energy: -196.254147 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -52.204 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -563.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506258 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.049 local terms energy: -198.348715 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -531.154882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197884 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.125 local terms energy: -178.259556 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -520.974757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.974757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015084 (E_RNA) where: Base-Base interactions energy: -338.106 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.119 local terms energy: -182.790594 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -44.375 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -514.478791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.478791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523868 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.123 local terms energy: -172.244783 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -44.366 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -353.510693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.510693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664457 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -105.006 Base-Backbone interact. energy: 0.225 local terms energy: -141.773644 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -357.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995843 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.905 local terms energy: -131.659907 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -263.064160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.064160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.118377 (E_RNA) where: Base-Base interactions energy: -135.080 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.777 local terms energy: -127.261300 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -9.557 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -232.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.942822 (E_RNA) where: Base-Base interactions energy: -131.766 where: short stacking energy: -62.574 Base-Backbone interact. energy: -1.217 local terms energy: -99.959782 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -277.314590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.314590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.823062 (E_RNA) where: Base-Base interactions energy: -157.529 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.269 local terms energy: -120.025283 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -14.433 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -584.607025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620228 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.237 local terms energy: -196.635229 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -562.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762172 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.498 local terms energy: -196.086517 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -542.592812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.592812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871530 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -165.103 Base-Backbone interact. energy: 1.128 local terms energy: -201.357353 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -547.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877475 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.151 local terms energy: -181.985325 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -52.618 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -497.288219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.288219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288219 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -149.054 Base-Backbone interact. energy: -1.003 local terms energy: -169.994384 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -388.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.888334 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.273 local terms energy: -149.291112 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -34.512 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: 342 Temperature: 1.200000 Total energy: -373.500592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.500592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.967096 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -107.072 Base-Backbone interact. energy: 1.680 local terms energy: -146.948488 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -266.263695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.263695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.396963 (E_RNA) where: Base-Base interactions energy: -149.322 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.600 local terms energy: -116.475012 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -6.835 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -293.801337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.278745 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.082 local terms energy: -128.942745 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -12.678 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -234.686082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.686082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.724189 (E_RNA) where: Base-Base interactions energy: -123.685 where: short stacking energy: -54.798 Base-Backbone interact. energy: 2.860 local terms energy: -113.898821 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -581.737317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739897 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -181.240 Base-Backbone interact. energy: -0.186 local terms energy: -196.332878 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -555.298936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328586 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.019 local terms energy: -187.264667 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -556.800145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128061 (E_RNA) where: Base-Base interactions energy: -366.737 where: short stacking energy: -174.648 Base-Backbone interact. energy: 0.035 local terms energy: -190.425251 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -55.717 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -524.768564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.780846 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.674 local terms energy: -176.579813 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -43.450 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -495.970831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140867 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.620 local terms energy: -187.611390 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.621 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -404.094204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.094204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.098489 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -118.838 Base-Backbone interact. energy: 0.834 local terms energy: -163.984246 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -340.185561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293496 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -105.938 Base-Backbone interact. energy: 0.003 local terms energy: -138.079929 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.241 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -299.734243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.734243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.069275 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -81.039 Base-Backbone interact. energy: -0.101 local terms energy: -132.768453 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -17.239 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -281.623127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.623127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.657200 (E_RNA) where: Base-Base interactions energy: -169.572 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.420 local terms energy: -111.666054 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -9.960 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -253.983358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.983358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.029806 (E_RNA) where: Base-Base interactions energy: -134.212 where: short stacking energy: -56.815 Base-Backbone interact. energy: 2.435 local terms energy: -122.252476 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -580.115423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204837 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -189.843 Base-Backbone interact. energy: -0.421 local terms energy: -200.867241 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -56.571 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: 344 Temperature: 0.950000 Total energy: -558.512694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575348 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.043 local terms energy: -194.794422 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -555.824853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.824853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863513 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.251 local terms energy: -191.800312 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -537.081429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.135861 (E_RNA) where: Base-Base interactions energy: -347.795 where: short stacking energy: -138.719 Base-Backbone interact. energy: 0.145 local terms energy: -189.485516 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -397.153357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.153469 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -121.590 Base-Backbone interact. energy: 1.048 local terms energy: -146.975828 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -452.946052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.141784 (E_RNA) where: Base-Base interactions energy: -301.481 where: short stacking energy: -116.295 Base-Backbone interact. energy: -2.363 local terms energy: -149.297352 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -301.121214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178641 (E_RNA) where: Base-Base interactions energy: -183.053 where: short stacking energy: -83.464 Base-Backbone interact. energy: 0.055 local terms energy: -118.180283 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -349.841137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.841137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.842342 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -94.061 Base-Backbone interact. energy: 0.459 local terms energy: -131.609521 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -286.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.057898 (E_RNA) where: Base-Base interactions energy: -156.571 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.606 local terms energy: -128.880973 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -261.104076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.104076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.174009 (E_RNA) where: Base-Base interactions energy: -144.258 where: short stacking energy: -71.245 Base-Backbone interact. energy: -2.256 local terms energy: -114.659864 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.479258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483745 (E_RNA) where: Base-Base interactions energy: -364.348 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.015 local terms energy: -209.120998 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -545.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783125 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -154.474 Base-Backbone interact. energy: -1.044 local terms energy: -198.396266 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -552.624955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937253 (E_RNA) where: Base-Base interactions energy: -355.645 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.070 local terms energy: -197.222125 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -521.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785834 (E_RNA) where: Base-Base interactions energy: -334.380 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.429 local terms energy: -186.977434 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -411.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049743 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.711 local terms energy: -143.540166 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -31.329 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: 345 Temperature: 1.150000 Total energy: -451.833806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.911587 (E_RNA) where: Base-Base interactions energy: -298.944 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.575 local terms energy: -152.392464 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -30.626 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -318.976488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.976488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.976488 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.337 local terms energy: -128.986700 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -305.903825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.903825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.940264 (E_RNA) where: Base-Base interactions energy: -176.154 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.989 local terms energy: -128.797281 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -310.992484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.992484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992484 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -78.240 Base-Backbone interact. energy: -1.914 local terms energy: -133.394024 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -260.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000245 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -57.491 Base-Backbone interact. energy: -1.226 local terms energy: -132.071989 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.992729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992729 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.020 local terms energy: -203.370712 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -561.959296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122834 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.352 local terms energy: -205.035828 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -54.945 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: 346 Temperature: 1.000000 Total energy: -545.779027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886410 (E_RNA) where: Base-Base interactions energy: -360.576 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.078 local terms energy: -185.232237 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.983 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -494.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.703198 (E_RNA) where: Base-Base interactions energy: -315.531 where: short stacking energy: -142.994 Base-Backbone interact. energy: 0.900 local terms energy: -180.071591 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -45.798 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: 346 Temperature: 1.100000 Total energy: -462.243856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.243856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433418 (E_RNA) where: Base-Base interactions energy: -290.156 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.083 local terms energy: -172.194629 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -376.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579952 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -105.598 Base-Backbone interact. energy: 0.146 local terms energy: -153.341486 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -29.200 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -280.931750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.943166 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -73.618 Base-Backbone interact. energy: 0.068 local terms energy: -135.729209 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -282.197270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.197270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.251096 (E_RNA) where: Base-Base interactions energy: -152.732 where: short stacking energy: -68.751 Base-Backbone interact. energy: -1.875 local terms energy: -127.644753 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -6.218 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -329.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.083277 (E_RNA) where: Base-Base interactions energy: -181.999 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.832 local terms energy: -146.251689 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -279.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374870 (E_RNA) where: Base-Base interactions energy: -146.100 where: short stacking energy: -79.598 Base-Backbone interact. energy: -0.800 local terms energy: -132.474825 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -19.390 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -567.163064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276994 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.035 local terms energy: -192.285622 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -54.941 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: 347 Temperature: 0.950000 Total energy: -558.961912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961912 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -182.514 Base-Backbone interact. energy: -0.104 local terms energy: -192.089017 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -534.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480214 (E_RNA) where: Base-Base interactions energy: -349.147 where: short stacking energy: -165.006 Base-Backbone interact. energy: 0.382 local terms energy: -185.715168 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -50.412 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -486.997379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.032505 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.317 local terms energy: -169.565329 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -465.387970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649665 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.328 local terms energy: -162.548918 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -292.339738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.339738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.438889 (E_RNA) where: Base-Base interactions energy: -160.776 where: short stacking energy: -89.113 Base-Backbone interact. energy: 2.216 local terms energy: -133.878766 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -393.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.691311 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -113.967 Base-Backbone interact. energy: 2.254 local terms energy: -150.166298 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -353.233235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.240950 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -105.734 Base-Backbone interact. energy: -1.049 local terms energy: -143.701369 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -250.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.061563 (E_RNA) where: Base-Base interactions energy: -144.017 where: short stacking energy: -67.268 Base-Backbone interact. energy: 0.505 local terms energy: -107.549776 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -253.396669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.396669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.731427 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -71.740 Base-Backbone interact. energy: -1.151 local terms energy: -118.456911 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -13.228 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -574.837110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842688 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.213 local terms energy: -198.391960 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -561.641619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748306 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.657 local terms energy: -192.672558 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -52.610 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -548.215259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257754 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.106 local terms energy: -188.061120 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -506.154326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.154326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154326 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -145.797 Base-Backbone interact. energy: 0.796 local terms energy: -161.226050 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -428.725079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789911 (E_RNA) where: Base-Base interactions energy: -268.946 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.354 local terms energy: -159.489740 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -287.348474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.348474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.549910 (E_RNA) where: Base-Base interactions energy: -153.691 where: short stacking energy: -89.192 Base-Backbone interact. energy: -0.471 local terms energy: -133.387994 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -365.080420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.143184 (E_RNA) where: Base-Base interactions energy: -223.916 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.723 local terms energy: -140.504270 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -311.722735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.722735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.747158 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -81.707 Base-Backbone interact. energy: 0.352 local terms energy: -134.918519 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -15.036 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -253.741131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.741131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.263874 (E_RNA) where: Base-Base interactions energy: -153.114 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.634 local terms energy: -100.515889 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -8.059 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -245.254951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.254951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.502445 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -68.550 Base-Backbone interact. energy: 0.216 local terms energy: -119.935633 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -569.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155880 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.610 local terms energy: -203.445020 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -542.987950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021421 (E_RNA) where: Base-Base interactions energy: -344.717 where: short stacking energy: -155.266 Base-Backbone interact. energy: 1.749 local terms energy: -200.053797 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -545.546914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665624 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.351 local terms energy: -192.041898 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.620 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: 349 Temperature: 1.050000 Total energy: -506.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000492 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.039 local terms energy: -164.465119 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -398.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.544974 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -104.261 Base-Backbone interact. energy: -0.729 local terms energy: -141.545678 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -23.784 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -410.148368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.148368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.168107 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.099 local terms energy: -151.055142 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -279.245656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.245656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257710 (E_RNA) where: Base-Base interactions energy: -143.407 where: short stacking energy: -60.629 Base-Backbone interact. energy: 1.614 local terms energy: -137.464706 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -9.303 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -301.403294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.403294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.891034 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.772 local terms energy: -117.905337 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -266.965100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.358727 (E_RNA) where: Base-Base interactions energy: -163.399 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.241 local terms energy: -103.719152 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -251.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.513657 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -64.128 Base-Backbone interact. energy: 0.503 local terms energy: -119.473611 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -583.056406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108173 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -188.882 Base-Backbone interact. energy: -0.033 local terms energy: -196.260623 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -537.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182661 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.009 local terms energy: -186.206513 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -544.112678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167705 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.064 local terms energy: -196.597194 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -506.733777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.840871 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.796 local terms energy: -187.301362 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -51.050 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -434.470080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.470080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474047 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -123.193 Base-Backbone interact. energy: 0.050 local terms energy: -161.275420 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -439.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.427059 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.364 local terms energy: -147.690726 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.211 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -296.291071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.291071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.336813 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -82.647 Base-Backbone interact. energy: 0.328 local terms energy: -132.592169 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -281.392797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.392797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407301 (E_RNA) where: Base-Base interactions energy: -156.184 where: short stacking energy: -92.352 Base-Backbone interact. energy: -0.780 local terms energy: -124.443272 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -14.062 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -285.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.103149 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -86.705 Base-Backbone interact. energy: 0.032 local terms energy: -123.127614 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -251.564953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.564953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.752295 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.404 local terms energy: -112.751136 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -12.837 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -572.888641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936019 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.745 local terms energy: -194.035207 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -52.731 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: 351 Temperature: 0.950000 Total energy: -575.834915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866093 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.153 local terms energy: -195.560995 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -537.600158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.703591 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.063 local terms energy: -181.211875 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -499.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745410 (E_RNA) where: Base-Base interactions energy: -338.045 where: short stacking energy: -147.446 Base-Backbone interact. energy: 0.245 local terms energy: -161.944895 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -43.616 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -389.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692258 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -119.433 Base-Backbone interact. energy: -1.073 local terms energy: -142.038826 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -394.799619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.799619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.851059 (E_RNA) where: Base-Base interactions energy: -254.300 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.991 local terms energy: -139.559376 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -351.558765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558765 (E_RNA) where: Base-Base interactions energy: -205.423 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.721 local terms energy: -145.414919 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -313.125214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.125214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.166100 (E_RNA) where: Base-Base interactions energy: -190.574 where: short stacking energy: -90.051 Base-Backbone interact. energy: 2.106 local terms energy: -124.698272 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -257.174036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.254339 (E_RNA) where: Base-Base interactions energy: -134.650 where: short stacking energy: -78.370 Base-Backbone interact. energy: 1.801 local terms energy: -124.404702 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -252.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.913669 (E_RNA) where: Base-Base interactions energy: -148.218 where: short stacking energy: -73.728 Base-Backbone interact. energy: 1.298 local terms energy: -105.992837 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -563.037627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.206122 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.060 local terms energy: -189.874517 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.041 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -564.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962881 (E_RNA) where: Base-Base interactions energy: -371.679 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.347 local terms energy: -192.937451 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -551.077711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095994 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.092 local terms energy: -190.088325 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -496.011197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.011197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029568 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.143 local terms energy: -165.516643 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -418.779090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.959744 (E_RNA) where: Base-Base interactions energy: -255.961 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.341 local terms energy: -162.658225 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -33.637 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -399.278778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.335467 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -106.154 Base-Backbone interact. energy: 0.584 local terms energy: -150.541395 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -311.410089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.410089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.716850 (E_RNA) where: Base-Base interactions energy: -169.135 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.691 local terms energy: -141.890422 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -352.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.342189 (E_RNA) where: Base-Base interactions energy: -205.225 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.253 local terms energy: -147.864713 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -248.518866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.518866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.758927 (E_RNA) where: Base-Base interactions energy: -131.325 where: short stacking energy: -64.994 Base-Backbone interact. energy: 0.527 local terms energy: -117.960879 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -256.384926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.384926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463763 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -75.474 Base-Backbone interact. energy: -1.708 local terms energy: -119.920516 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -569.071213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345563 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.040 local terms energy: -199.036493 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -557.505923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.712254 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -184.007 Base-Backbone interact. energy: -0.111 local terms energy: -190.326886 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -514.743750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867151 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.094 local terms energy: -189.612485 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -497.792785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.849759 (E_RNA) where: Base-Base interactions energy: -320.135 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.098 local terms energy: -177.616102 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -406.100396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.100396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.281526 (E_RNA) where: Base-Base interactions energy: -236.401 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.953 local terms energy: -168.927670 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -35.170 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -382.389197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.389197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.460220 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.610 local terms energy: -144.009497 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -26.159 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -319.921035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.934908 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -81.959 Base-Backbone interact. energy: 4.915 local terms energy: -125.211331 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -341.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330564 (E_RNA) where: Base-Base interactions energy: -216.779 where: short stacking energy: -97.079 Base-Backbone interact. energy: 2.230 local terms energy: -126.780932 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -262.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492319 (E_RNA) where: Base-Base interactions energy: -133.560 where: short stacking energy: -71.380 Base-Backbone interact. energy: 0.580 local terms energy: -129.512009 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -9.960 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -265.029852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.029852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118114 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -69.485 Base-Backbone interact. energy: -0.974 local terms energy: -123.397113 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -564.319329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339978 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.113 local terms energy: -195.462970 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -552.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114443 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.443 local terms energy: -187.372868 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -532.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168100 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -162.498 Base-Backbone interact. energy: 0.066 local terms energy: -179.684846 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -524.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240386 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.097 local terms energy: -188.062552 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -406.907116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.907116 (E_RNA) where: Base-Base interactions energy: -254.232 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.017 local terms energy: -152.658167 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -384.494870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.494870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.569087 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.743 local terms energy: -145.080410 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -33.210 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -340.463800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.463800 (E_RNA) where: Base-Base interactions energy: -194.794 where: short stacking energy: -97.117 Base-Backbone interact. energy: -1.152 local terms energy: -144.517529 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -303.428025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.428025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.525720 (E_RNA) where: Base-Base interactions energy: -173.509 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.270 local terms energy: -129.747238 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -279.631184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.631184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.638397 (E_RNA) where: Base-Base interactions energy: -157.047 where: short stacking energy: -72.823 Base-Backbone interact. energy: 0.588 local terms energy: -123.179671 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -13.647 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -254.450702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.450702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571615 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.800 local terms energy: -109.543167 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -572.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949224 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.815 local terms energy: -190.587789 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -56.054 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -556.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660551 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.151 local terms energy: -191.963105 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -557.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611434 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.188 local terms energy: -173.912715 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -510.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651556 (E_RNA) where: Base-Base interactions energy: -325.425 where: short stacking energy: -143.358 Base-Backbone interact. energy: 0.736 local terms energy: -185.962490 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -431.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.418106 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.130 local terms energy: -163.392752 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.353 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -392.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679411 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.297 local terms energy: -154.066299 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -31.376 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -345.404942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.404942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.404942 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -83.722 Base-Backbone interact. energy: 1.040 local terms energy: -142.280846 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -324.861726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882191 (E_RNA) where: Base-Base interactions energy: -179.759 where: short stacking energy: -78.457 Base-Backbone interact. energy: 0.733 local terms energy: -145.856217 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -330.521446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534556 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.589 local terms energy: -118.853149 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -259.101128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.423484 (E_RNA) where: Base-Base interactions energy: -130.795 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.531 local terms energy: -128.097680 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -564.650400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656461 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.392 local terms energy: -187.787347 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -555.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.667851 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -165.173 Base-Backbone interact. energy: 1.756 local terms energy: -190.896342 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -50.630 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: 356 Temperature: 1.000000 Total energy: -541.374956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.374956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379441 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.098 local terms energy: -175.455010 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -508.916759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933248 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.063 local terms energy: -171.301840 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -387.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463795 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.704 local terms energy: -142.012161 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -393.391135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.391135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498148 (E_RNA) where: Base-Base interactions energy: -228.713 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.068 local terms energy: -164.717590 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -32.973 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -314.865929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.865929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.880215 (E_RNA) where: Base-Base interactions energy: -176.257 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.212 local terms energy: -138.410549 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -271.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.045178 (E_RNA) where: Base-Base interactions energy: -154.590 where: short stacking energy: -68.737 Base-Backbone interact. energy: 1.713 local terms energy: -119.168123 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -303.819693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.819693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.987828 (E_RNA) where: Base-Base interactions energy: -189.768 where: short stacking energy: -88.698 Base-Backbone interact. energy: -1.855 local terms energy: -112.365518 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -1.358 tors. eta vs tors. theta energy: -15.407 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -250.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.362382 (E_RNA) where: Base-Base interactions energy: -127.678 where: short stacking energy: -58.430 Base-Backbone interact. energy: 1.779 local terms energy: -124.464181 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -7.002 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -563.273999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353200 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -175.849 Base-Backbone interact. energy: 2.806 local terms energy: -200.151350 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -56.890 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -561.071939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200072 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -168.303 Base-Backbone interact. energy: -1.818 local terms energy: -193.116632 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -53.103 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: 357 Temperature: 1.000000 Total energy: -553.543804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544986 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.213 local terms energy: -197.870025 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -522.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050366 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.135 local terms energy: -170.857890 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -396.282919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.282919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.299772 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -118.169 Base-Backbone interact. energy: 0.975 local terms energy: -160.261527 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -408.115373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.115373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.257826 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -116.416 Base-Backbone interact. energy: 0.046 local terms energy: -171.090715 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -327.771181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771181 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.258 local terms energy: -145.214307 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -347.116006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.116006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502712 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.592 local terms energy: -145.311487 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -270.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734942 (E_RNA) where: Base-Base interactions energy: -161.601 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.369 local terms energy: -108.764742 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -246.123845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.123845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.455912 (E_RNA) where: Base-Base interactions energy: -127.077 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.302 local terms energy: -119.076638 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -561.041301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105341 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.266 local terms energy: -189.106598 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -542.327273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363084 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -163.776 Base-Backbone interact. energy: 0.199 local terms energy: -184.300497 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -549.924399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984203 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.165 local terms energy: -180.683776 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -511.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.784869 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.285 local terms energy: -170.344179 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -425.237663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.237663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.260516 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -120.287 Base-Backbone interact. energy: -1.392 local terms energy: -153.751823 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -414.747066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.747066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.893369 (E_RNA) where: Base-Base interactions energy: -290.257 where: short stacking energy: -119.808 Base-Backbone interact. energy: 1.089 local terms energy: -125.725514 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -375.885145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.442627 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -90.418 Base-Backbone interact. energy: -1.765 local terms energy: -142.977424 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -18.225 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: 358 Temperature: 1.250000 Total energy: -340.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.082152 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.695 local terms energy: -136.515350 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -255.211224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.211224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.430484 (E_RNA) where: Base-Base interactions energy: -136.091 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.191 local terms energy: -119.148548 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -5.749 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -241.007937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.007937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.007937 (E_RNA) where: Base-Base interactions energy: -129.294 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.716 local terms energy: -110.997802 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -576.342828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.389991 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.092 local terms energy: -198.085829 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.814 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: 359 Temperature: 0.950000 Total energy: -551.123347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196981 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -163.840 Base-Backbone interact. energy: 1.464 local terms energy: -193.374458 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -539.999149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171195 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -158.869 Base-Backbone interact. energy: -1.723 local terms energy: -176.033549 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -55.355 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -507.667714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850542 (E_RNA) where: Base-Base interactions energy: -312.017 where: short stacking energy: -139.187 Base-Backbone interact. energy: -1.704 local terms energy: -194.129815 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -47.693 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -389.689455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.720522 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.222 local terms energy: -155.146951 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -427.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.123531 (E_RNA) where: Base-Base interactions energy: -287.191 where: short stacking energy: -109.472 Base-Backbone interact. energy: 0.165 local terms energy: -140.098376 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -341.913963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.913963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.947694 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.451 local terms energy: -131.544662 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -349.730858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.869268 (E_RNA) where: Base-Base interactions energy: -214.981 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.247 local terms energy: -134.641974 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -283.284129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.284129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.339486 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.374 local terms energy: -115.996102 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -257.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.239182 (E_RNA) where: Base-Base interactions energy: -132.676 where: short stacking energy: -63.964 Base-Backbone interact. energy: -0.480 local terms energy: -124.083040 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -4.357 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -582.281073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690668 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -171.483 Base-Backbone interact. energy: 0.674 local terms energy: -198.138926 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -54.856 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -551.247802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289771 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.747 local terms energy: -195.141206 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.549 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -556.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899204 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -158.031 Base-Backbone interact. energy: 0.978 local terms energy: -185.909596 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -510.987015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.987015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.106787 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.253 local terms energy: -179.653516 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -415.646340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.646340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742058 (E_RNA) where: Base-Base interactions energy: -260.995 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.480 local terms energy: -154.266465 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -34.742 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -381.407236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.407236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.489837 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.288 local terms energy: -147.000414 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -353.828609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.828609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.833157 (E_RNA) where: Base-Base interactions energy: -215.918 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.363 local terms energy: -137.551629 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -298.276213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.347756 (E_RNA) where: Base-Base interactions energy: -176.339 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.573 local terms energy: -121.436433 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -263.617755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617755 (E_RNA) where: Base-Base interactions energy: -149.878 where: short stacking energy: -75.402 Base-Backbone interact. energy: -0.717 local terms energy: -113.022850 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -240.312154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.312154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.332916 (E_RNA) where: Base-Base interactions energy: -121.922 where: short stacking energy: -67.208 Base-Backbone interact. energy: 0.926 local terms energy: -119.336664 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -583.396812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499894 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -178.086 Base-Backbone interact. energy: -0.044 local terms energy: -206.235612 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -569.019313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075175 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -162.919 Base-Backbone interact. energy: 0.288 local terms energy: -202.295467 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -538.317420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466114 (E_RNA) where: Base-Base interactions energy: -353.487 where: short stacking energy: -164.983 Base-Backbone interact. energy: -1.221 local terms energy: -183.758048 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.519 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -530.156550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249177 (E_RNA) where: Base-Base interactions energy: -349.936 where: short stacking energy: -152.156 Base-Backbone interact. energy: 0.923 local terms energy: -181.236061 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -46.066 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -424.110867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.110867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285359 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.445 local terms energy: -168.015510 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -375.741126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.836216 (E_RNA) where: Base-Base interactions energy: -219.578 where: short stacking energy: -101.817 Base-Backbone interact. energy: 0.040 local terms energy: -156.297735 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -378.336345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.336345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356307 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.234 local terms energy: -166.446821 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -324.876125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.978586 (E_RNA) where: Base-Base interactions energy: -177.170 where: short stacking energy: -97.934 Base-Backbone interact. energy: 1.253 local terms energy: -149.061161 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -279.529137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.529137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.561015 (E_RNA) where: Base-Base interactions energy: -158.858 where: short stacking energy: -86.459 Base-Backbone interact. energy: -1.730 local terms energy: -118.973885 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -14.061 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -256.608952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.608952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.884528 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -72.805 Base-Backbone interact. energy: 0.310 local terms energy: -125.842702 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -584.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741419 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -183.912 Base-Backbone interact. energy: 0.779 local terms energy: -202.990682 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -569.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953432 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.074 local terms energy: -204.326333 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -547.488661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557626 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.127 local terms energy: -175.277380 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -516.530090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605017 (E_RNA) where: Base-Base interactions energy: -324.909 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.148 local terms energy: -191.548349 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.985 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -404.684915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.684915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.684915 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.632 local terms energy: -159.277213 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -410.819352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.819352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.877467 (E_RNA) where: Base-Base interactions energy: -263.965 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.560 local terms energy: -146.352332 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -24.264 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -318.909914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.909914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923241 (E_RNA) where: Base-Base interactions energy: -196.336 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.327 local terms energy: -122.260484 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -313.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924816 (E_RNA) where: Base-Base interactions energy: -179.969 where: short stacking energy: -77.611 Base-Backbone interact. energy: 0.844 local terms energy: -134.799933 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -267.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.941390 (E_RNA) where: Base-Base interactions energy: -148.015 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.714 local terms energy: -119.212738 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -19.141 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -251.628515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.696097 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -79.791 Base-Backbone interact. energy: 1.126 local terms energy: -108.077874 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -573.927573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.949596 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.221 local terms energy: -195.796670 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -570.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222136 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.147 local terms energy: -195.661895 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -528.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522405 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.328 local terms energy: -159.203333 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -534.909098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.909098 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -162.734 Base-Backbone interact. energy: -1.291 local terms energy: -179.974284 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -391.078090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.141380 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.886 local terms energy: -159.978003 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -385.905047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.905047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905460 (E_RNA) where: Base-Base interactions energy: -248.001 where: short stacking energy: -120.517 Base-Backbone interact. energy: 0.824 local terms energy: -138.728531 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -314.183089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.183089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335719 (E_RNA) where: Base-Base interactions energy: -184.303 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.029 local terms energy: -130.003646 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -289.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226606 (E_RNA) where: Base-Base interactions energy: -158.466 where: short stacking energy: -74.210 Base-Backbone interact. energy: -1.033 local terms energy: -129.726974 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -11.713 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -274.625868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018531 (E_RNA) where: Base-Base interactions energy: -152.160 where: short stacking energy: -68.185 Base-Backbone interact. energy: -0.316 local terms energy: -122.542741 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -254.734141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.734141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770030 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.514 local terms energy: -125.251830 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -6.702 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -578.363425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478198 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -177.308 Base-Backbone interact. energy: -1.362 local terms energy: -197.359685 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -559.920196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983270 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.811 local terms energy: -198.011254 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -542.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519013 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.726 local terms energy: -180.415348 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -50.444 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -538.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607653 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -158.122 Base-Backbone interact. energy: -1.485 local terms energy: -185.759548 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -421.375989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.375989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.497056 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.835 local terms energy: -153.881243 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -32.926 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -395.548102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.548102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.593971 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.157 local terms energy: -151.289165 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -318.932311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.932311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108534 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.133 local terms energy: -139.437025 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -14.689 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -287.240891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.240891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.290272 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.264 local terms energy: -117.074048 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -273.013479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.115221 (E_RNA) where: Base-Base interactions energy: -156.764 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.768 local terms energy: -115.582879 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -245.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.750259 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.206 local terms energy: -101.146215 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -16.678 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -563.672063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863615 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -173.304 Base-Backbone interact. energy: -1.330 local terms energy: -196.630416 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -56.494 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.835220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.918641 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -175.044 Base-Backbone interact. energy: 0.048 local terms energy: -191.399098 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -532.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434199 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -150.172 Base-Backbone interact. energy: 0.784 local terms energy: -166.475432 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -523.322677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647348 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.465 local terms energy: -179.490192 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.497 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -425.682837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.682837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.785989 (E_RNA) where: Base-Base interactions energy: -280.552 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.276 local terms energy: -144.958044 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -26.820 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -402.262165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.263677 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -115.889 Base-Backbone interact. energy: -2.158 local terms energy: -153.887479 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -296.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.397068 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.222 local terms energy: -128.893958 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -325.381827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.381827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.419859 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.457 local terms energy: -134.479425 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -270.019587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.019587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.021810 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.180 local terms energy: -114.665673 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -256.279901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.279901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443195 (E_RNA) where: Base-Base interactions energy: -142.326 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.478 local terms energy: -113.638731 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -570.703932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742145 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -180.091 Base-Backbone interact. energy: -0.508 local terms energy: -192.425795 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -557.216758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269963 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.109 local terms energy: -180.799196 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -514.506525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.506525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739458 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.391 local terms energy: -178.947456 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -45.306 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -524.946932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059980 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.141 local terms energy: -183.601999 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -436.158445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.158445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.192495 (E_RNA) where: Base-Base interactions energy: -284.103 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.359 local terms energy: -151.729905 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -398.269091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.269091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.269091 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.618 local terms energy: -154.520231 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -348.903593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.903593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972223 (E_RNA) where: Base-Base interactions energy: -193.448 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.669 local terms energy: -154.855446 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -299.950898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.950898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.983099 (E_RNA) where: Base-Base interactions energy: -173.498 where: short stacking energy: -81.125 Base-Backbone interact. energy: 1.002 local terms energy: -127.486971 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -273.893815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.948013 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -77.026 Base-Backbone interact. energy: 2.343 local terms energy: -118.504797 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -243.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.992266 (E_RNA) where: Base-Base interactions energy: -130.639 where: short stacking energy: -67.087 Base-Backbone interact. energy: -1.100 local terms energy: -112.253419 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -561.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496712 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.444 local terms energy: -195.033826 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -574.867358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926317 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -161.873 Base-Backbone interact. energy: 0.144 local terms energy: -192.462029 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -51.379 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -507.258807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.258807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385824 (E_RNA) where: Base-Base interactions energy: -322.375 where: short stacking energy: -147.218 Base-Backbone interact. energy: 1.701 local terms energy: -186.711952 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.308 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -517.064556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.064556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181488 (E_RNA) where: Base-Base interactions energy: -351.736 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.361 local terms energy: -165.084463 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -445.582298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.582298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.811085 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.562 local terms energy: -147.402621 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -382.713239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736836 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.602 local terms energy: -138.789638 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -372.845725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.845725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.021523 (E_RNA) where: Base-Base interactions energy: -225.495 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.655 local terms energy: -146.871526 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -24.604 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: 367 Temperature: 1.250000 Total energy: -299.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.470733 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -81.407 Base-Backbone interact. energy: -0.613 local terms energy: -139.724327 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -312.588530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.887027 (E_RNA) where: Base-Base interactions energy: -207.528 where: short stacking energy: -88.127 Base-Backbone interact. energy: 1.118 local terms energy: -106.477520 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -264.216918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283884 (E_RNA) where: Base-Base interactions energy: -137.423 where: short stacking energy: -71.835 Base-Backbone interact. energy: 0.233 local terms energy: -127.094096 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -12.724 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -582.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412623 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -191.055 Base-Backbone interact. energy: -0.094 local terms energy: -197.540382 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -547.371299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410475 (E_RNA) where: Base-Base interactions energy: -349.769 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.082 local terms energy: -197.558868 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -525.304705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.304705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304705 (E_RNA) where: Base-Base interactions energy: -339.882 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.150 local terms energy: -185.572895 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -528.500770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680132 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.021 local terms energy: -179.095254 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.657 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: 368 Temperature: 1.100000 Total energy: -421.223445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.270549 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.912 local terms energy: -158.268616 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -433.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525640 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.484 local terms energy: -153.225970 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -366.875273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.933544 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.605 local terms energy: -144.523840 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -20.960 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -325.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260522 (E_RNA) where: Base-Base interactions energy: -190.323 where: short stacking energy: -82.945 Base-Backbone interact. energy: 0.755 local terms energy: -136.692802 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -278.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.736031 (E_RNA) where: Base-Base interactions energy: -167.485 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.412 local terms energy: -110.839134 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -247.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128352 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -62.605 Base-Backbone interact. energy: 3.908 local terms energy: -117.891912 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -8.453 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -584.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172688 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.494 local terms energy: -197.291478 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -551.601945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.601945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601945 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.510 local terms energy: -185.420386 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -542.838734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.962076 (E_RNA) where: Base-Base interactions energy: -352.819 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.083 local terms energy: -190.059952 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -533.178945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178945 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.662 local terms energy: -174.401016 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -451.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143279 (E_RNA) where: Base-Base interactions energy: -281.191 where: short stacking energy: -137.908 Base-Backbone interact. energy: 1.419 local terms energy: -172.371214 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -38.940 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -366.484203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503325 (E_RNA) where: Base-Base interactions energy: -210.527 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.102 local terms energy: -155.873834 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -367.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747216 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -104.773 Base-Backbone interact. energy: 0.109 local terms energy: -150.751329 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -311.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408424 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -88.790 Base-Backbone interact. energy: 0.616 local terms energy: -101.203061 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -255.233292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.233292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.550019 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.333 local terms energy: -107.366129 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -8.759 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -257.914455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.914455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.914455 (E_RNA) where: Base-Base interactions energy: -147.149 where: short stacking energy: -67.422 Base-Backbone interact. energy: 3.747 local terms energy: -114.512522 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -571.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370879 (E_RNA) where: Base-Base interactions energy: -366.311 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.794 local terms energy: -204.266191 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -53.886 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -558.718734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886607 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.194 local terms energy: -182.867309 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.145 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: 370 Temperature: 1.000000 Total energy: -545.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285560 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.071 local terms energy: -179.472077 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -522.947660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947660 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -148.815 Base-Backbone interact. energy: 1.730 local terms energy: -177.871941 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -473.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886404 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.185 local terms energy: -167.448995 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -40.803 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -370.520100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.520100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520100 (E_RNA) where: Base-Base interactions energy: -227.549 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.329 local terms energy: -142.642370 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -344.407747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.407747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.500455 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -104.028 Base-Backbone interact. energy: -1.132 local terms energy: -140.629935 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -353.581989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.863802 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.616 local terms energy: -135.498199 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -289.165120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.165120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.195647 (E_RNA) where: Base-Base interactions energy: -171.758 where: short stacking energy: -86.684 Base-Backbone interact. energy: 1.583 local terms energy: -119.020000 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -262.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.731633 (E_RNA) where: Base-Base interactions energy: -135.797 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.524 local terms energy: -126.411240 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -10.459 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -563.043463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117015 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -179.449 Base-Backbone interact. energy: -0.010 local terms energy: -187.497475 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -54.702 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: 371 Temperature: 0.950000 Total energy: -564.010065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311159 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.236 local terms energy: -198.095949 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -56.730 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -541.228597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.228597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396159 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -175.450 Base-Backbone interact. energy: 0.747 local terms energy: -176.238044 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -54.918 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -537.109008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132209 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.781 local terms energy: -181.909510 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -462.920906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921536 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.574 local terms energy: -158.150132 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -337.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.442231 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -89.861 Base-Backbone interact. energy: 0.130 local terms energy: -135.747618 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -13.211 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -353.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.476066 (E_RNA) where: Base-Base interactions energy: -220.821 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.404 local terms energy: -132.250904 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -335.389137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538113 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.469 local terms energy: -139.903835 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -14.488 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -263.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696198 (E_RNA) where: Base-Base interactions energy: -132.338 where: short stacking energy: -68.521 Base-Backbone interact. energy: -1.533 local terms energy: -129.825554 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -14.047 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -259.697218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.697218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699312 (E_RNA) where: Base-Base interactions energy: -143.511 where: short stacking energy: -68.659 Base-Backbone interact. energy: 0.070 local terms energy: -116.258579 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -569.202351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320981 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.006 local terms energy: -193.048176 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -55.474 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: 372 Temperature: 0.950000 Total energy: -564.587407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587407 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.847 local terms energy: -196.759438 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -541.957830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000730 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.807 local terms energy: -180.580583 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -537.435849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.447491 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -150.049 Base-Backbone interact. energy: 0.051 local terms energy: -189.940015 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -45.223 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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -421.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.927859 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.757 local terms energy: -163.255389 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.992 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -348.685885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.783244 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.964 local terms energy: -140.763287 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -20.530 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -370.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545692 (E_RNA) where: Base-Base interactions energy: -230.151 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.210 local terms energy: -140.184990 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -349.108047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.108047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.369442 (E_RNA) where: Base-Base interactions energy: -217.870 where: short stacking energy: -103.742 Base-Backbone interact. energy: 1.368 local terms energy: -132.867184 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -22.149 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -290.850222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.004760 (E_RNA) where: Base-Base interactions energy: -184.020 where: short stacking energy: -81.684 Base-Backbone interact. energy: -1.787 local terms energy: -105.197611 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -245.213795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.213795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.246284 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.497 local terms energy: -109.840284 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -0.334 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -564.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547898 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.014 local terms energy: -200.871995 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -58.892 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -561.576320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636823 (E_RNA) where: Base-Base interactions energy: -368.530 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.066 local terms energy: -193.040859 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -538.827269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944918 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.230 local terms energy: -190.731830 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -530.234115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234115 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -161.559 Base-Backbone interact. energy: 0.281 local terms energy: -184.972871 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -459.796562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.796562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.796802 (E_RNA) where: Base-Base interactions energy: -289.562 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.627 local terms energy: -169.607965 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -383.624191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.624191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.687464 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.267 local terms energy: -154.199359 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -336.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.018273 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -100.381 Base-Backbone interact. energy: 0.376 local terms energy: -143.523273 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -296.851741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.851741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.976548 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.015 local terms energy: -122.583520 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -20.328 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: 373 Temperature: 1.300000 Total energy: -338.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255730 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -86.812 Base-Backbone interact. energy: 2.523 local terms energy: -125.470453 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -259.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022524 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -67.847 Base-Backbone interact. energy: -0.000 local terms energy: -117.323294 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -6.876 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -575.792207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792207 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.055 local terms energy: -201.596491 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -564.325960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325960 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.043 local terms energy: -194.721450 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -539.221991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.307691 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.307 local terms energy: -181.473577 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -534.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140601 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.615 local terms energy: -190.107456 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -459.820882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910401 (E_RNA) where: Base-Base interactions energy: -294.170 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.686 local terms energy: -165.054214 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -377.846032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.846032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.855518 (E_RNA) where: Base-Base interactions energy: -234.648 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.211 local terms energy: -142.996994 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -291.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.306551 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -94.526 Base-Backbone interact. energy: -1.710 local terms energy: -119.942554 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -266.556222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.556222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.560454 (E_RNA) where: Base-Base interactions energy: -138.031 where: short stacking energy: -76.907 Base-Backbone interact. energy: 0.272 local terms energy: -128.800901 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -339.170715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.170715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.339812 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -87.000 Base-Backbone interact. energy: -1.168 local terms energy: -130.114796 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -251.807484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.807484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.807484 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -56.832 Base-Backbone interact. energy: -0.526 local terms energy: -111.769715 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -571.125624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490442 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.112 local terms energy: -193.548825 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -55.698 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -549.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975005 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.666 local terms energy: -179.623806 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -563.933599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933599 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.012 local terms energy: -183.474339 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -512.072488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139428 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.122 local terms energy: -177.952460 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -459.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304190 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -140.844 Base-Backbone interact. energy: -0.342 local terms energy: -146.320638 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -375.846251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875361 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.213 local terms energy: -147.350519 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -304.617120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.617120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985958 (E_RNA) where: Base-Base interactions energy: -179.237 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.386 local terms energy: -125.362735 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -7.112 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -336.230501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.230501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.333087 (E_RNA) where: Base-Base interactions energy: -209.846 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.312 local terms energy: -126.175361 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -20.663 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -279.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.006509 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -81.838 Base-Backbone interact. energy: 0.150 local terms energy: -125.059112 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -10.224 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -250.338428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.338428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.338428 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -66.043 Base-Backbone interact. energy: -1.234 local terms energy: -107.817897 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -587.130505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142564 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.075 local terms energy: -190.018678 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -551.514209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532851 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -149.769 Base-Backbone interact. energy: 0.056 local terms energy: -181.565870 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -554.327226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370520 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -171.468 Base-Backbone interact. energy: 0.538 local terms energy: -186.096083 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -511.684650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.706301 (E_RNA) where: Base-Base interactions energy: -332.481 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.994 local terms energy: -178.230988 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -454.681419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.681419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703549 (E_RNA) where: Base-Base interactions energy: -293.475 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.819 local terms energy: -160.409494 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -377.393015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.393015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.644018 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.909 local terms energy: -150.289693 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -23.434 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -298.377841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.377841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.452519 (E_RNA) where: Base-Base interactions energy: -158.462 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.340 local terms energy: -139.650866 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -16.432 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -306.871103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.871103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910906 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.688 local terms energy: -125.327937 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: 1.065 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -271.912316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.912316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912316 (E_RNA) where: Base-Base interactions energy: -162.289 where: short stacking energy: -70.562 Base-Backbone interact. energy: 0.284 local terms energy: -109.907277 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -245.935437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.935437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.020983 (E_RNA) where: Base-Base interactions energy: -133.868 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.872 local terms energy: -111.281102 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.154010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154010 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -174.698 Base-Backbone interact. energy: 2.029 local terms energy: -198.759983 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -543.682497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682497 (E_RNA) where: Base-Base interactions energy: -368.148 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.037 local terms energy: -175.498032 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -556.808665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827224 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.143 local terms energy: -183.749396 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -529.151557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240184 (E_RNA) where: Base-Base interactions energy: -345.327 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.104 local terms energy: -183.809258 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -441.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380225 (E_RNA) where: Base-Base interactions energy: -272.006 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.256 local terms energy: -169.118804 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -390.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.994666 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -124.900 Base-Backbone interact. energy: 0.548 local terms energy: -144.457497 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -271.530621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.530621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.627714 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -77.606 Base-Backbone interact. energy: -1.233 local terms energy: -119.821501 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -293.131800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.302827 (E_RNA) where: Base-Base interactions energy: -152.913 where: short stacking energy: -65.408 Base-Backbone interact. energy: 0.752 local terms energy: -141.142312 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -284.167350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.167350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.213766 (E_RNA) where: Base-Base interactions energy: -176.973 where: short stacking energy: -66.387 Base-Backbone interact. energy: 1.958 local terms energy: -109.198596 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -7.754 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -240.192814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.192814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.431068 (E_RNA) where: Base-Base interactions energy: -135.724 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.287 local terms energy: -104.420167 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -556.038948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.132405 (E_RNA) where: Base-Base interactions energy: -358.647 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.192 local terms energy: -197.293384 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -51.592 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -580.142148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142148 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.323 local terms energy: -186.508089 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -550.759704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857046 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.112 local terms energy: -178.580772 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -519.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091912 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -138.339 Base-Backbone interact. energy: 0.031 local terms energy: -173.699565 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -44.978 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -464.685126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800230 (E_RNA) where: Base-Base interactions energy: -303.253 where: short stacking energy: -132.763 Base-Backbone interact. energy: 0.087 local terms energy: -161.634280 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -383.271747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.271747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320509 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.464 local terms energy: -147.865366 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -35.637 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -300.858101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.858101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.067612 (E_RNA) where: Base-Base interactions energy: -165.419 where: short stacking energy: -90.436 Base-Backbone interact. energy: -1.426 local terms energy: -134.222526 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -260.244056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.244056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.471745 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -76.157 Base-Backbone interact. energy: -1.381 local terms energy: -104.489576 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -248.633483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.633483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.916068 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.454 local terms energy: -114.177870 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -247.975357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.975357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.975357 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.077 local terms energy: -118.982958 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -566.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196441 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.249 local terms energy: -192.166296 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -49.237 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -544.275736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275736 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.205 local terms energy: -184.331672 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -560.532804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655004 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -150.704 Base-Backbone interact. energy: 0.511 local terms energy: -183.483240 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -526.665156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.665156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.691014 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.142 local terms energy: -173.805501 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -440.880837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.880837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985651 (E_RNA) where: Base-Base interactions energy: -278.839 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.342 local terms energy: -161.804788 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -34.958 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -376.849935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.973899 (E_RNA) where: Base-Base interactions energy: -226.045 where: short stacking energy: -116.709 Base-Backbone interact. energy: 1.159 local terms energy: -152.087296 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -287.709466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.709466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.728317 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -81.295 Base-Backbone interact. energy: -1.306 local terms energy: -120.806928 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -270.980961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.980961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.052040 (E_RNA) where: Base-Base interactions energy: -138.207 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.167 local terms energy: -132.677812 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -254.268834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.328632 (E_RNA) where: Base-Base interactions energy: -134.982 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.346 local terms energy: -119.001065 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -303.484996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.484996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532990 (E_RNA) where: Base-Base interactions energy: -172.801 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.813 local terms energy: -129.919099 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -584.129213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141881 (E_RNA) where: Base-Base interactions energy: -380.250 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.305 local terms energy: -203.587405 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -551.723094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.749236 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.033 local terms energy: -187.208045 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -556.554712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635268 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -161.760 Base-Backbone interact. energy: 0.765 local terms energy: -190.988698 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -50.218 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -467.892128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968085 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -138.703 Base-Backbone interact. energy: -1.117 local terms energy: -161.945104 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -42.156 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -431.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.734967 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.408 local terms energy: -162.092240 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.414 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -365.326947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.326947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647822 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -114.086 Base-Backbone interact. energy: -1.209 local terms energy: -142.369939 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -273.944586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.166564 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.080 local terms energy: -122.951426 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -295.362467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.362467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.747462 (E_RNA) where: Base-Base interactions energy: -169.668 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.809 local terms energy: -125.269969 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -290.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.431666 (E_RNA) where: Base-Base interactions energy: -161.561 where: short stacking energy: -73.992 Base-Backbone interact. energy: 1.445 local terms energy: -130.315687 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -17.097 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: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -257.690890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.690890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778895 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.221 local terms energy: -106.946012 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -565.015160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059221 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.307 local terms energy: -176.333759 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -559.160017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179448 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.118 local terms energy: -188.891687 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -536.145600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266235 (E_RNA) where: Base-Base interactions energy: -349.695 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.063 local terms energy: -186.508674 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -466.964532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.964532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019957 (E_RNA) where: Base-Base interactions energy: -295.308 where: short stacking energy: -129.337 Base-Backbone interact. energy: 0.718 local terms energy: -172.429653 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -36.858 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -475.206038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426633 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.690 local terms energy: -166.296868 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -37.804 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: 381 Temperature: 1.150000 Total energy: -301.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.085433 (E_RNA) where: Base-Base interactions energy: -161.927 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.566 local terms energy: -139.593116 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -14.463 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -340.217088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.217088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.217088 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -85.997 Base-Backbone interact. energy: 0.200 local terms energy: -133.855591 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -290.605838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.605838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.676387 (E_RNA) where: Base-Base interactions energy: -170.790 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.608 local terms energy: -119.278589 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -255.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.929213 (E_RNA) where: Base-Base interactions energy: -139.863 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.866 local terms energy: -115.200197 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -249.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.570589 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.370 local terms energy: -113.063828 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -563.659934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664125 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.526 local terms energy: -187.199082 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -556.268239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268239 (E_RNA) where: Base-Base interactions energy: -371.954 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.166 local terms energy: -184.148830 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -528.895228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913545 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.182 local terms energy: -181.090710 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -492.780855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.790305 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.408 local terms energy: -168.739157 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -41.445 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -431.221148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.221148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240941 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.353 local terms energy: -163.251883 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -300.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.034489 (E_RNA) where: Base-Base interactions energy: -153.531 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.264 local terms energy: -147.240062 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -368.458033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.458033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.555613 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.607 local terms energy: -160.177038 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -25.766 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: 382 Temperature: 1.250000 Total energy: -306.072694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.072694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.072694 (E_RNA) where: Base-Base interactions energy: -162.740 where: short stacking energy: -70.350 Base-Backbone interact. energy: -1.301 local terms energy: -142.030956 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -7.681 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: 382 Temperature: 1.300000 Total energy: -267.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.733349 (E_RNA) where: Base-Base interactions energy: -147.420 where: short stacking energy: -69.341 Base-Backbone interact. energy: -1.549 local terms energy: -118.764306 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -282.192070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.192070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.238387 (E_RNA) where: Base-Base interactions energy: -168.730 where: short stacking energy: -78.705 Base-Backbone interact. energy: 1.899 local terms energy: -115.407162 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -566.613848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613848 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -149.826 Base-Backbone interact. energy: 0.805 local terms energy: -188.686537 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -546.625374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808417 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -163.566 Base-Backbone interact. energy: 0.193 local terms energy: -189.393309 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -551.038335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044507 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -169.803 Base-Backbone interact. energy: 0.393 local terms energy: -180.108912 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -477.539357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802866 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.304 local terms energy: -155.250170 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -35.431 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -473.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242943 (E_RNA) where: Base-Base interactions energy: -315.733 where: short stacking energy: -130.338 Base-Backbone interact. energy: 1.625 local terms energy: -159.135554 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -335.817589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.817589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.971906 (E_RNA) where: Base-Base interactions energy: -188.320 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.436 local terms energy: -147.215944 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -21.568 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -296.730027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.918717 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.311 local terms energy: -146.329571 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -21.473 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -284.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.910618 (E_RNA) where: Base-Base interactions energy: -174.154 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.039 local terms energy: -110.717994 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -13.545 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: 383 Temperature: 1.300000 Total energy: -272.689839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.689839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.715942 (E_RNA) where: Base-Base interactions energy: -152.698 where: short stacking energy: -73.276 Base-Backbone interact. energy: 0.090 local terms energy: -120.107535 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -257.317284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.317284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423633 (E_RNA) where: Base-Base interactions energy: -147.144 where: short stacking energy: -72.331 Base-Backbone interact. energy: 0.863 local terms energy: -111.143045 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -558.593458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607462 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.794 local terms energy: -190.956233 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -557.842181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842181 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.859 local terms energy: -186.589730 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -525.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467371 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.295 local terms energy: -176.356873 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -492.599336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602861 (E_RNA) where: Base-Base interactions energy: -308.253 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.014 local terms energy: -184.336380 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -446.075292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.075292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.162040 (E_RNA) where: Base-Base interactions energy: -293.283 where: short stacking energy: -126.535 Base-Backbone interact. energy: 0.051 local terms energy: -152.930021 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -388.228084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.228084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366625 (E_RNA) where: Base-Base interactions energy: -243.466 where: short stacking energy: -110.446 Base-Backbone interact. energy: 0.758 local terms energy: -145.658916 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -26.113 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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -305.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417909 (E_RNA) where: Base-Base interactions energy: -182.967 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.434 local terms energy: -122.017370 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -283.752181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.752181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845033 (E_RNA) where: Base-Base interactions energy: -167.721 where: short stacking energy: -81.611 Base-Backbone interact. energy: 1.592 local terms energy: -117.715630 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -264.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.451422 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.921 local terms energy: -113.417199 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -13.332 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -246.859385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.273745 (E_RNA) where: Base-Base interactions energy: -120.301 where: short stacking energy: -61.945 Base-Backbone interact. energy: -1.010 local terms energy: -125.962875 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -572.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318326 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.143 local terms energy: -194.773581 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -56.415 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -548.455676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553741 (E_RNA) where: Base-Base interactions energy: -356.197 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.099 local terms energy: -192.257407 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -536.350875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.439177 (E_RNA) where: Base-Base interactions energy: -359.238 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.129 local terms energy: -177.072871 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -498.598983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758944 (E_RNA) where: Base-Base interactions energy: -321.392 where: short stacking energy: -141.884 Base-Backbone interact. energy: 2.563 local terms energy: -179.929506 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -42.805 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -442.106397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.106397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.134262 (E_RNA) where: Base-Base interactions energy: -283.207 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.107 local terms energy: -158.821145 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -387.685591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.685591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.079825 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -110.580 Base-Backbone interact. energy: -1.315 local terms energy: -148.907861 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -350.632990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.632990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.699820 (E_RNA) where: Base-Base interactions energy: -205.088 where: short stacking energy: -98.325 Base-Backbone interact. energy: 1.234 local terms energy: -146.845808 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -290.771333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.771333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.840599 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -91.623 Base-Backbone interact. energy: 1.571 local terms energy: -132.046079 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -255.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357521 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -72.028 Base-Backbone interact. energy: 1.066 local terms energy: -104.417845 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -260.768560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.768560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.824881 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.254 local terms energy: -120.566090 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -7.347 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -571.746908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765863 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.136 local terms energy: -195.828575 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -550.493509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575642 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.365 local terms energy: -190.452842 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -50.007 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -524.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.669999 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.241 local terms energy: -176.595291 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -526.023795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.023795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073660 (E_RNA) where: Base-Base interactions energy: -348.432 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.125 local terms energy: -177.516338 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -476.445027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.445027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510318 (E_RNA) where: Base-Base interactions energy: -305.109 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.210 local terms energy: -171.191967 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -373.885570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.885570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.064713 (E_RNA) where: Base-Base interactions energy: -232.854 where: short stacking energy: -119.441 Base-Backbone interact. energy: 1.733 local terms energy: -142.943772 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -21.674 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -346.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.630373 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -100.193 Base-Backbone interact. energy: 2.394 local terms energy: -135.260257 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -284.778243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.778243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.976100 (E_RNA) where: Base-Base interactions energy: -162.026 where: short stacking energy: -83.394 Base-Backbone interact. energy: 1.982 local terms energy: -124.931893 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -252.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.152834 (E_RNA) where: Base-Base interactions energy: -132.218 where: short stacking energy: -63.516 Base-Backbone interact. energy: -0.543 local terms energy: -120.391093 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -275.614200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.614200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.796972 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.825 local terms energy: -122.021868 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -13.400 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -572.621612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621612 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.181 local terms energy: -199.733579 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -538.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714755 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.228 local terms energy: -189.999286 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -45.271 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -539.999050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999050 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -146.195 Base-Backbone interact. energy: 1.277 local terms energy: -186.937769 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -527.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430452 (E_RNA) where: Base-Base interactions energy: -341.770 where: short stacking energy: -153.520 Base-Backbone interact. energy: 1.736 local terms energy: -187.397159 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -458.707887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.707887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.811822 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.456 local terms energy: -142.470104 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -372.877235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.110144 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.414 local terms energy: -154.986222 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -325.617483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942295 (E_RNA) where: Base-Base interactions energy: -187.767 where: short stacking energy: -90.223 Base-Backbone interact. energy: 1.683 local terms energy: -139.858058 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -309.676755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.676755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.676755 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.539 local terms energy: -141.065986 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -13.783 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -259.745944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.816615 (E_RNA) where: Base-Base interactions energy: -138.918 where: short stacking energy: -77.748 Base-Backbone interact. energy: -0.198 local terms energy: -120.700070 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -263.840532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.840532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.916212 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.847 local terms energy: -120.651105 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -571.828861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833487 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -185.303 Base-Backbone interact. energy: -0.101 local terms energy: -202.262569 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -537.125573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202162 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.266 local terms energy: -191.740486 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.960 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -541.388052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.388052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388270 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.523 local terms energy: -182.894130 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -525.316655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.383529 (E_RNA) where: Base-Base interactions energy: -337.608 where: short stacking energy: -143.792 Base-Backbone interact. energy: 0.684 local terms energy: -188.459778 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -459.288570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407494 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -135.772 Base-Backbone interact. energy: 0.332 local terms energy: -158.481351 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -386.314946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.314946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.380717 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.939 local terms energy: -143.630962 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -351.931884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.931884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.215805 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.718 local terms energy: -137.724175 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -29.266 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -307.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.914706 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.068 local terms energy: -134.654138 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -282.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587971 (E_RNA) where: Base-Base interactions energy: -152.666 where: short stacking energy: -82.206 Base-Backbone interact. energy: 0.847 local terms energy: -130.768973 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -252.964464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.964464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.016160 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.482 local terms energy: -117.030911 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -571.566468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667899 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.341 local terms energy: -189.844537 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -541.207981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338799 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.637 local terms energy: -183.798380 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.294 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -523.278426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395320 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.062 local terms energy: -200.610165 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -507.058649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090988 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -148.400 Base-Backbone interact. energy: 0.188 local terms energy: -171.403177 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -443.906698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.961676 (E_RNA) where: Base-Base interactions energy: -278.235 where: short stacking energy: -122.943 Base-Backbone interact. energy: 0.840 local terms energy: -166.567455 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.454 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -366.391373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.578571 (E_RNA) where: Base-Base interactions energy: -220.262 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.837 local terms energy: -145.480099 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -17.370 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -338.947981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.947981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.148806 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -103.478 Base-Backbone interact. energy: 2.009 local terms energy: -140.750373 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -25.239 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -348.489338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.489338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.657728 (E_RNA) where: Base-Base interactions energy: -196.509 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.426 local terms energy: -151.722760 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -253.083509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.083509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.207471 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.831 local terms energy: -103.572223 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -9.528 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -265.426200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.441221 (E_RNA) where: Base-Base interactions energy: -158.861 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.228 local terms energy: -106.352472 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -577.474600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485098 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.598 local terms energy: -201.852867 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -533.926062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139558 (E_RNA) where: Base-Base interactions energy: -353.765 where: short stacking energy: -151.562 Base-Backbone interact. energy: -1.323 local terms energy: -179.052051 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -520.776006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.806427 (E_RNA) where: Base-Base interactions energy: -335.198 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.744 local terms energy: -184.864438 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -514.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.855027 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.459 local terms energy: -174.520164 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -458.437561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.437561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.437561 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.791 local terms energy: -153.254743 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -375.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881317 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.602 local terms energy: -159.597267 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -384.015065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.015065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.173074 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.684 local terms energy: -145.084694 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -29.509 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -335.487122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.487122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.814891 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.910 local terms energy: -139.718519 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -278.335556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.335556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414562 (E_RNA) where: Base-Base interactions energy: -144.893 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.715 local terms energy: -132.806520 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -15.818 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -229.834176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.387506 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -68.853 Base-Backbone interact. energy: 0.859 local terms energy: -105.359290 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -9.403 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -585.600384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656308 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.052 local terms energy: -202.039023 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -54.843 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -543.154122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304773 (E_RNA) where: Base-Base interactions energy: -360.358 where: short stacking energy: -167.594 Base-Backbone interact. energy: 0.090 local terms energy: -183.037135 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -523.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495743 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.379 local terms energy: -174.826839 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -500.399456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.399456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399456 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.321 local terms energy: -176.946531 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -440.403154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.435407 (E_RNA) where: Base-Base interactions energy: -278.509 where: short stacking energy: -127.250 Base-Backbone interact. energy: 0.167 local terms energy: -162.092855 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -448.209537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.372914 (E_RNA) where: Base-Base interactions energy: -294.991 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.498 local terms energy: -152.884231 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.181 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -386.878498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.926006 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -116.301 Base-Backbone interact. energy: 0.018 local terms energy: -151.013852 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -326.253026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.395413 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.994 local terms energy: -136.572464 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -277.230194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339976 (E_RNA) where: Base-Base interactions energy: -150.241 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.099 local terms energy: -127.000620 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -16.643 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: 391 Temperature: 1.350000 Total energy: -243.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709119 (E_RNA) where: Base-Base interactions energy: -147.904 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.268 local terms energy: -95.536747 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -556.211963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367274 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.116 local terms energy: -193.705619 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -51.413 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -567.171813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225283 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.076 local terms energy: -187.908898 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -522.299731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.299731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.299731 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.213 local terms energy: -167.162316 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -503.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.893349 (E_RNA) where: Base-Base interactions energy: -314.091 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.123 local terms energy: -189.679585 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -472.337899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.337899 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.363 local terms energy: -170.433549 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -441.084686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.396256 (E_RNA) where: Base-Base interactions energy: -278.588 where: short stacking energy: -124.443 Base-Backbone interact. energy: 0.336 local terms energy: -163.144311 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.435 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -356.785112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.957742 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -87.226 Base-Backbone interact. energy: -1.661 local terms energy: -144.752102 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -282.137944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.348869 (E_RNA) where: Base-Base interactions energy: -156.812 where: short stacking energy: -77.549 Base-Backbone interact. energy: 0.517 local terms energy: -126.054453 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -270.641531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.641531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686394 (E_RNA) where: Base-Base interactions energy: -149.516 where: short stacking energy: -88.829 Base-Backbone interact. energy: -1.281 local terms energy: -119.888513 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -13.001 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -265.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.316460 (E_RNA) where: Base-Base interactions energy: -152.454 where: short stacking energy: -73.038 Base-Backbone interact. energy: 0.245 local terms energy: -114.107187 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -562.875251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973433 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.138 local terms energy: -185.922006 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -54.341 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -578.622525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772205 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.016 local terms energy: -204.160321 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -515.238959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267276 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.141 local terms energy: -179.768920 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -476.645420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.645420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.657365 (E_RNA) where: Base-Base interactions energy: -306.113 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.035 local terms energy: -170.509651 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -38.059 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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -472.252319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.252319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.255371 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.707 local terms energy: -165.293081 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -453.264864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.271228 (E_RNA) where: Base-Base interactions energy: -289.203 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.068 local terms energy: -164.000140 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -333.846128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.846128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912844 (E_RNA) where: Base-Base interactions energy: -197.212 where: short stacking energy: -86.141 Base-Backbone interact. energy: -0.999 local terms energy: -135.701650 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -262.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551668 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -77.358 Base-Backbone interact. energy: 0.019 local terms energy: -106.769168 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -256.520107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.520107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.522572 (E_RNA) where: Base-Base interactions energy: -123.335 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.887 local terms energy: -132.301042 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -257.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.602757 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.211 local terms energy: -110.918842 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -9.488 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -587.629023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649310 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.008 local terms energy: -196.823410 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -560.289071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476158 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -155.463 Base-Backbone interact. energy: 0.290 local terms energy: -180.386379 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.079 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -522.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214250 (E_RNA) where: Base-Base interactions energy: -326.414 where: short stacking energy: -156.554 Base-Backbone interact. energy: 0.116 local terms energy: -195.916315 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -476.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043508 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.131 local terms energy: -169.222002 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -454.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.981879 (E_RNA) where: Base-Base interactions energy: -296.371 where: short stacking energy: -131.174 Base-Backbone interact. energy: 0.665 local terms energy: -159.276328 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -480.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.471764 (E_RNA) where: Base-Base interactions energy: -311.204 where: short stacking energy: -139.477 Base-Backbone interact. energy: -1.054 local terms energy: -168.213752 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -346.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.699234 (E_RNA) where: Base-Base interactions energy: -195.277 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.114 local terms energy: -151.308141 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -274.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.756435 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.417 local terms energy: -126.370954 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -248.222345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.244187 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -66.630 Base-Backbone interact. energy: -0.255 local terms energy: -113.767618 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -243.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872872 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -76.272 Base-Backbone interact. energy: 0.170 local terms energy: -109.337626 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -4.854 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -574.053008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.053008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338259 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.805 local terms energy: -210.178167 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -551.882581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883260 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.111 local terms energy: -197.749891 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -547.510681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510681 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.015 local terms energy: -183.490664 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -480.071478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232317 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -141.282 Base-Backbone interact. energy: 0.205 local terms energy: -176.572644 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -460.672980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.672980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837321 (E_RNA) where: Base-Base interactions energy: -301.892 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.418 local terms energy: -158.527617 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -34.262 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -436.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141680 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.236 local terms energy: -152.415242 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -373.136075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.136075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.531906 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -92.747 Base-Backbone interact. energy: -1.592 local terms energy: -146.899379 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -284.291838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431999 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.877 local terms energy: -126.629653 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -282.871972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.871972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.983545 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.941 local terms energy: -118.743825 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -246.288871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.536388 (E_RNA) where: Base-Base interactions energy: -136.561 where: short stacking energy: -72.665 Base-Backbone interact. energy: 0.763 local terms energy: -110.738485 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -3.466 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -568.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.261502 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -169.833 Base-Backbone interact. energy: 0.178 local terms energy: -192.537055 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -549.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229392 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.126 local terms energy: -194.538930 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -537.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423648 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.010 local terms energy: -178.280908 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -484.403686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.403686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461091 (E_RNA) where: Base-Base interactions energy: -306.274 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.287 local terms energy: -177.899331 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -436.811497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.811497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.822631 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.208 local terms energy: -154.997169 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.831 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -448.680630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.713218 (E_RNA) where: Base-Base interactions energy: -279.114 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.767 local terms energy: -168.833111 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.432 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: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -375.168326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.194350 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -106.600 Base-Backbone interact. energy: 0.793 local terms energy: -148.332041 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -272.788919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.788919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.070140 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -83.484 Base-Backbone interact. energy: -1.220 local terms energy: -119.547129 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -302.026483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.026483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211820 (E_RNA) where: Base-Base interactions energy: -193.725 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.810 local terms energy: -107.677309 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -231.957017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.957017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111433 (E_RNA) where: Base-Base interactions energy: -122.003 where: short stacking energy: -61.588 Base-Backbone interact. energy: 0.579 local terms energy: -110.687046 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -4.983 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -585.436843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577105 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.027 local terms energy: -196.010406 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -546.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599101 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.267 local terms energy: -189.948526 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -534.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049282 (E_RNA) where: Base-Base interactions energy: -348.146 where: short stacking energy: -166.823 Base-Backbone interact. energy: 0.592 local terms energy: -186.495341 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -477.302501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.302501 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.890 local terms energy: -171.441588 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -457.369936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369936 (E_RNA) where: Base-Base interactions energy: -298.907 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.083 local terms energy: -158.380174 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -462.008451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.008451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147914 (E_RNA) where: Base-Base interactions energy: -300.227 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.010 local terms energy: -161.931125 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -379.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.846211 (E_RNA) where: Base-Base interactions energy: -239.107 where: short stacking energy: -119.260 Base-Backbone interact. energy: -1.567 local terms energy: -139.171904 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -29.054 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -299.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.562676 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.519 local terms energy: -125.391568 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -272.588124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.588124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.588225 (E_RNA) where: Base-Base interactions energy: -157.621 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.080 local terms energy: -114.887325 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -253.593288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.593288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.692164 (E_RNA) where: Base-Base interactions energy: -129.892 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.857 local terms energy: -122.942607 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -567.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888911 (E_RNA) where: Base-Base interactions energy: -361.717 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.237 local terms energy: -205.935083 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -550.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627792 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.076 local terms energy: -190.477366 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -554.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759842 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.830 local terms energy: -193.403179 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -506.846083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846083 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -155.951 Base-Backbone interact. energy: 1.406 local terms energy: -159.159413 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -487.686544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.686544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.785581 (E_RNA) where: Base-Base interactions energy: -317.003 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.905 local terms energy: -169.877074 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.299 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -458.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.808184 (E_RNA) where: Base-Base interactions energy: -315.695 where: short stacking energy: -125.617 Base-Backbone interact. energy: 1.319 local terms energy: -144.431555 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -362.496458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.496458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863665 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.370 local terms energy: -155.450500 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -26.689 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -321.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950560 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.265 local terms energy: -119.781808 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -264.128425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.128425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.172604 (E_RNA) where: Base-Base interactions energy: -141.444 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.332 local terms energy: -122.396390 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -251.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.101667 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -77.188 Base-Backbone interact. energy: 0.223 local terms energy: -110.864321 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -9.443 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -566.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666824 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.096 local terms energy: -195.449010 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -558.136711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248167 (E_RNA) where: Base-Base interactions energy: -354.034 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.538 local terms energy: -203.676141 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -54.012 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -528.387156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.387156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.387156 (E_RNA) where: Base-Base interactions energy: -328.749 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.256 local terms energy: -199.382755 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -492.964115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.009223 (E_RNA) where: Base-Base interactions energy: -307.661 where: short stacking energy: -158.237 Base-Backbone interact. energy: 2.037 local terms energy: -187.384943 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -482.614092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.614092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737492 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.673 local terms energy: -171.082654 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.532 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -454.663766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.663766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.695485 (E_RNA) where: Base-Base interactions energy: -296.152 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.098 local terms energy: -158.446046 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -401.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.640292 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -115.343 Base-Backbone interact. energy: 1.752 local terms energy: -146.836429 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -332.762301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.762301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.904671 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.103 local terms energy: -137.957923 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -253.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.114739 (E_RNA) where: Base-Base interactions energy: -129.642 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.608 local terms energy: -122.864629 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -11.864 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -242.154874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.299248 (E_RNA) where: Base-Base interactions energy: -133.602 where: short stacking energy: -61.992 Base-Backbone interact. energy: 2.507 local terms energy: -111.203917 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -581.550410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817421 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.072 local terms energy: -200.502517 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -53.773 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -549.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900162 (E_RNA) where: Base-Base interactions energy: -364.046 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.283 local terms energy: -185.570632 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -519.261227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.261227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.350288 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -161.027 Base-Backbone interact. energy: 0.020 local terms energy: -165.192535 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -473.349747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.349747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.360596 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.958 local terms energy: -158.874305 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -463.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.227188 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.071 local terms energy: -173.387830 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -453.968004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.968004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.010597 (E_RNA) where: Base-Base interactions energy: -291.638 where: short stacking energy: -129.473 Base-Backbone interact. energy: 0.688 local terms energy: -163.060841 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -402.302550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.302550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384092 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.214 local terms energy: -160.387224 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -345.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.553975 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -103.065 Base-Backbone interact. energy: -1.137 local terms energy: -134.732230 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -249.408099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.408099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408099 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.892 local terms energy: -105.603615 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -275.772844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.953526 (E_RNA) where: Base-Base interactions energy: -150.151 where: short stacking energy: -77.556 Base-Backbone interact. energy: 0.274 local terms energy: -126.076201 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -11.980 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -582.792380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818923 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -183.789 Base-Backbone interact. energy: -2.265 local terms energy: -206.089791 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -59.477 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -560.036171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078946 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.161 local terms energy: -199.971049 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -509.241414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.241414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392883 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.644 local terms energy: -174.253780 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -494.097846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.097846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210726 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.216 local terms energy: -164.743618 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -484.021732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.098198 (E_RNA) where: Base-Base interactions energy: -304.702 where: short stacking energy: -143.640 Base-Backbone interact. energy: 0.618 local terms energy: -180.013717 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.310 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -386.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768728 (E_RNA) where: Base-Base interactions energy: -246.119 where: short stacking energy: -116.386 Base-Backbone interact. energy: 1.047 local terms energy: -141.696823 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -31.529 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -386.957843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.187317 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -106.654 Base-Backbone interact. energy: -1.189 local terms energy: -141.740434 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -25.431 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -344.234386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.234386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255173 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -92.904 Base-Backbone interact. energy: 0.135 local terms energy: -143.569926 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -272.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.465560 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.390 local terms energy: -110.095596 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -10.726 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -256.644043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.644043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931660 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.647 local terms energy: -113.239350 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -576.356928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380668 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -177.813 Base-Backbone interact. energy: -0.138 local terms energy: -202.073291 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -55.814 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -568.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175641 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -179.026 Base-Backbone interact. energy: 1.230 local terms energy: -197.274698 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -504.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532703 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -145.712 Base-Backbone interact. energy: 0.533 local terms energy: -173.946418 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -526.645585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654144 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.118 local terms energy: -169.453358 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -45.325 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -485.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275155 (E_RNA) where: Base-Base interactions energy: -318.565 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.856 local terms energy: -165.853391 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -399.276078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.276078 (E_RNA) where: Base-Base interactions energy: -263.344 where: short stacking energy: -123.574 Base-Backbone interact. energy: -0.519 local terms energy: -135.412762 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -379.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.498682 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.479 local terms energy: -151.208107 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -334.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.841491 (E_RNA) where: Base-Base interactions energy: -193.401 where: short stacking energy: -92.012 Base-Backbone interact. energy: 0.489 local terms energy: -141.929371 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -25.110 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -257.208506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.208506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.313951 (E_RNA) where: Base-Base interactions energy: -154.050 where: short stacking energy: -56.919 Base-Backbone interact. energy: -1.090 local terms energy: -102.173771 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -10.486 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -261.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152132 (E_RNA) where: Base-Base interactions energy: -133.605 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.766 local terms energy: -126.781100 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -571.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331070 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -173.222 Base-Backbone interact. energy: -1.046 local terms energy: -193.987350 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -558.215802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228239 (E_RNA) where: Base-Base interactions energy: -351.227 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.108 local terms energy: -206.893426 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -517.264739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264739 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -141.506 Base-Backbone interact. energy: 2.435 local terms energy: -164.983659 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -485.909419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.909419 (E_RNA) where: Base-Base interactions energy: -328.961 where: short stacking energy: -140.812 Base-Backbone interact. energy: 0.385 local terms energy: -157.333449 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -499.840470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.840470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888714 (E_RNA) where: Base-Base interactions energy: -339.890 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.268 local terms energy: -159.730739 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -384.061380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061380 (E_RNA) where: Base-Base interactions energy: -247.323 where: short stacking energy: -121.853 Base-Backbone interact. energy: 1.694 local terms energy: -138.431966 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -401.314314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.314314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.393519 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -112.896 Base-Backbone interact. energy: 3.080 local terms energy: -146.865020 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -309.604339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.604339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625468 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -80.556 Base-Backbone interact. energy: -0.504 local terms energy: -139.936580 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -272.547817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.547817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.681157 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.066 local terms energy: -119.448776 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -275.246732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246732 (E_RNA) where: Base-Base interactions energy: -167.292 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.494 local terms energy: -107.461008 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -565.736965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830686 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.115 local terms energy: -176.663713 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -552.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.163078 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.208 local terms energy: -193.255404 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -52.433 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -508.800492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843181 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.126 local terms energy: -178.279113 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -486.060268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.060268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072180 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.330 local terms energy: -164.418396 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -32.976 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -464.994627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.994627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.994627 (E_RNA) where: Base-Base interactions energy: -297.711 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.938 local terms energy: -166.346546 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -399.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.129999 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.219 local terms energy: -141.153715 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -413.985696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.985696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.057355 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.633 local terms energy: -160.919322 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -287.120630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.120630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.617507 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -66.588 Base-Backbone interact. energy: 3.859 local terms energy: -129.002277 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -6.471 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -277.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.638815 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -82.371 Base-Backbone interact. energy: 0.176 local terms energy: -121.141799 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -11.044 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -273.182398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.200640 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -65.004 Base-Backbone interact. energy: -1.151 local terms energy: -128.643988 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -3.775 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -563.230242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243567 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.114 local terms energy: -208.048770 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -563.944664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990780 (E_RNA) where: Base-Base interactions energy: -359.710 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.320 local terms energy: -203.960717 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -56.089 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -512.399369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.399369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669074 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.409 local terms energy: -188.503209 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -501.188333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.188333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.243408 (E_RNA) where: Base-Base interactions energy: -321.048 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.209 local terms energy: -179.986614 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.218 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: 405 Temperature: 1.100000 Total energy: -446.307700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.313934 (E_RNA) where: Base-Base interactions energy: -291.628 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.184 local terms energy: -154.501369 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -387.791602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.791602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.804157 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -118.610 Base-Backbone interact. energy: 2.876 local terms energy: -144.055732 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -414.650750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.650750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.749109 (E_RNA) where: Base-Base interactions energy: -260.067 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.367 local terms energy: -154.315109 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -30.500 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -312.367896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.407073 (E_RNA) where: Base-Base interactions energy: -169.348 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.559 local terms energy: -142.500254 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -12.153 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -285.019759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.019759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.084526 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -76.850 Base-Backbone interact. energy: -0.857 local terms energy: -133.195039 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -16.085 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -258.461342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.461342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.461342 (E_RNA) where: Base-Base interactions energy: -142.506 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.452 local terms energy: -115.503793 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -578.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169730 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.101 local terms energy: -193.434275 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -557.138937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188807 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.271 local terms energy: -194.971299 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -530.454556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626151 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.894 local terms energy: -170.507648 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -44.160 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: 406 Temperature: 1.050000 Total energy: -499.811844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827125 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -138.497 Base-Backbone interact. energy: 0.653 local terms energy: -174.882515 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.021 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -466.385873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499528 (E_RNA) where: Base-Base interactions energy: -313.785 where: short stacking energy: -130.010 Base-Backbone interact. energy: 0.687 local terms energy: -153.401636 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -30.992 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -392.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575685 (E_RNA) where: Base-Base interactions energy: -254.407 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.577 local terms energy: -137.591545 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -31.454 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -333.567776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.567776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.939896 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -91.249 Base-Backbone interact. energy: 0.289 local terms energy: -146.398758 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -366.627272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714877 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.304 local terms energy: -136.176937 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -336.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274293 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.289 local terms energy: -140.974324 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -249.466799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.571823 (E_RNA) where: Base-Base interactions energy: -137.340 where: short stacking energy: -70.966 Base-Backbone interact. energy: 0.686 local terms energy: -112.918311 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -3.395 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -582.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479696 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -182.052 Base-Backbone interact. energy: -0.596 local terms energy: -199.055499 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -537.182451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222159 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.397 local terms energy: -175.841487 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -538.843539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.843539 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.424 local terms energy: -191.473338 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -503.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.780110 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.109 local terms energy: -176.456061 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -487.433340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.433340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471610 (E_RNA) where: Base-Base interactions energy: -319.321 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.305 local terms energy: -167.844792 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -403.756908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.756908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.864493 (E_RNA) where: Base-Base interactions energy: -243.987 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.488 local terms energy: -159.389045 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -35.071 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -365.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144961 (E_RNA) where: Base-Base interactions energy: -213.886 where: short stacking energy: -95.131 Base-Backbone interact. energy: -0.433 local terms energy: -150.826205 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -357.505674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.505674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.544485 (E_RNA) where: Base-Base interactions energy: -211.245 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.149 local terms energy: -146.150081 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -30.650 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -320.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.355540 (E_RNA) where: Base-Base interactions energy: -179.181 where: short stacking energy: -86.259 Base-Backbone interact. energy: 0.087 local terms energy: -141.261518 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -248.539411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.539411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550272 (E_RNA) where: Base-Base interactions energy: -122.486 where: short stacking energy: -57.479 Base-Backbone interact. energy: 0.389 local terms energy: -126.452494 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -11.715 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -568.931045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051236 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.217 local terms energy: -197.097495 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -49.099 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: 408 Temperature: 0.950000 Total energy: -533.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.085138 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.665 local terms energy: -177.519754 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -529.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774086 (E_RNA) where: Base-Base interactions energy: -353.991 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.070 local terms energy: -175.712398 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -42.855 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -534.753063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865762 (E_RNA) where: Base-Base interactions energy: -352.601 where: short stacking energy: -160.722 Base-Backbone interact. energy: 2.132 local terms energy: -184.396508 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -506.130558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.130558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203956 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.408 local terms energy: -182.086680 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -363.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.406009 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -104.089 Base-Backbone interact. energy: 1.194 local terms energy: -147.995783 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -401.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.811296 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -123.146 Base-Backbone interact. energy: -1.024 local terms energy: -159.045896 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -28.907 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -335.988658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.988658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.063613 (E_RNA) where: Base-Base interactions energy: -208.984 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.233 local terms energy: -126.846900 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -288.996264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041709 (E_RNA) where: Base-Base interactions energy: -162.554 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.647 local terms energy: -125.841187 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -6.083 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -239.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.808759 (E_RNA) where: Base-Base interactions energy: -117.178 where: short stacking energy: -54.288 Base-Backbone interact. energy: 0.270 local terms energy: -122.901300 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -550.987314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.142422 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -169.162 Base-Backbone interact. energy: 0.802 local terms energy: -179.818145 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.608 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -549.633759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721914 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.105 local terms energy: -185.590277 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -510.029828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.029828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185699 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -139.552 Base-Backbone interact. energy: -2.700 local terms energy: -163.806454 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -37.875 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -506.413395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.413395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.493994 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -160.424 Base-Backbone interact. energy: 0.811 local terms energy: -177.825940 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -481.826447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.826447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020217 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.917 local terms energy: -167.784236 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -372.701671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.701671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745928 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -110.996 Base-Backbone interact. energy: -2.074 local terms energy: -152.427917 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -359.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630617 (E_RNA) where: Base-Base interactions energy: -236.804 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.251 local terms energy: -122.575569 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -361.348095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.348095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.348095 (E_RNA) where: Base-Base interactions energy: -226.074 where: short stacking energy: -101.316 Base-Backbone interact. energy: -0.211 local terms energy: -135.063437 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -24.248 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -253.948555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.948555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.162900 (E_RNA) where: Base-Base interactions energy: -130.279 where: short stacking energy: -68.020 Base-Backbone interact. energy: 0.128 local terms energy: -124.012233 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -255.743497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.743497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.743497 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -77.868 Base-Backbone interact. energy: -0.699 local terms energy: -117.099600 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -558.705049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772754 (E_RNA) where: Base-Base interactions energy: -375.181 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.141 local terms energy: -183.450661 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -42.881 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -547.048041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.060481 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.083 local terms energy: -181.741109 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -533.279924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326719 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -149.350 Base-Backbone interact. energy: 0.149 local terms energy: -186.547310 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -444.668146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.668146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.842392 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.503 local terms energy: -166.309123 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -40.431 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -482.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202308 (E_RNA) where: Base-Base interactions energy: -310.897 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.849 local terms energy: -170.456402 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -381.748463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.345779 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -115.100 Base-Backbone interact. energy: 0.126 local terms energy: -149.663221 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -35.995 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -344.505420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.505420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557870 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.219 local terms energy: -146.527140 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -376.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.282409 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.231 local terms energy: -155.240644 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -261.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.090700 (E_RNA) where: Base-Base interactions energy: -139.475 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.388 local terms energy: -121.228059 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -259.534430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635276 (E_RNA) where: Base-Base interactions energy: -146.930 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.279 local terms energy: -112.426096 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -558.869098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034055 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.393 local terms energy: -200.542692 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -559.392879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448043 (E_RNA) where: Base-Base interactions energy: -364.356 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.382 local terms energy: -194.710060 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -527.476981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.476981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512116 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -158.490 Base-Backbone interact. energy: 0.649 local terms energy: -174.376602 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -46.989 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: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -489.255945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.255945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344112 (E_RNA) where: Base-Base interactions energy: -324.991 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.507 local terms energy: -163.846346 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -43.042 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -474.616206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832572 (E_RNA) where: Base-Base interactions energy: -306.912 where: short stacking energy: -133.700 Base-Backbone interact. energy: 1.055 local terms energy: -168.975487 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -40.785 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -396.950322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.950322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.982994 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.426 local terms energy: -143.371914 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -30.009 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -304.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.607227 (E_RNA) where: Base-Base interactions energy: -174.605 where: short stacking energy: -79.289 Base-Backbone interact. energy: 1.127 local terms energy: -131.128550 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -368.819654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.819654 (E_RNA) where: Base-Base interactions energy: -218.430 where: short stacking energy: -98.922 Base-Backbone interact. energy: 0.046 local terms energy: -150.435945 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -25.626 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: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -284.007200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249653 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -78.057 Base-Backbone interact. energy: -1.432 local terms energy: -122.718369 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -238.513773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.513773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.552806 (E_RNA) where: Base-Base interactions energy: -137.088 where: short stacking energy: -65.386 Base-Backbone interact. energy: 1.105 local terms energy: -102.569320 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -576.035841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151815 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -181.798 Base-Backbone interact. energy: -0.621 local terms energy: -192.748350 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -53.226 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -543.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861748 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -166.195 Base-Backbone interact. energy: 0.640 local terms energy: -176.846753 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -523.116613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178581 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.010 local terms energy: -191.481508 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -511.871730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.070742 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -149.921 Base-Backbone interact. energy: 0.392 local terms energy: -173.659596 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -45.757 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -444.618399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.675206 (E_RNA) where: Base-Base interactions energy: -287.049 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.690 local terms energy: -156.936280 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -380.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.693851 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.347 local terms energy: -129.398789 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -24.524 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -369.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683658 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.085 local terms energy: -126.966020 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -278.568113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704266 (E_RNA) where: Base-Base interactions energy: -154.444 where: short stacking energy: -72.310 Base-Backbone interact. energy: 0.123 local terms energy: -124.383366 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -281.428524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.428524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.482017 (E_RNA) where: Base-Base interactions energy: -142.574 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.506 local terms energy: -138.401845 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -14.316 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -262.514309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.582651 (E_RNA) where: Base-Base interactions energy: -132.504 where: short stacking energy: -67.911 Base-Backbone interact. energy: 0.894 local terms energy: -130.972075 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -572.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359475 (E_RNA) where: Base-Base interactions energy: -374.503 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.075 local terms energy: -197.781843 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -569.252768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275449 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -178.445 Base-Backbone interact. energy: -0.137 local terms energy: -178.985121 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -516.654894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.654894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.795300 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.825 local terms energy: -178.618516 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -513.290825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.290825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.290825 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -146.285 Base-Backbone interact. energy: 0.733 local terms energy: -182.950962 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -479.539636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.539636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699338 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.438 local terms energy: -160.546568 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -421.139572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.339712 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -120.539 Base-Backbone interact. energy: 0.616 local terms energy: -165.995334 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -28.880 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -346.678099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.941649 (E_RNA) where: Base-Base interactions energy: -207.753 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.145 local terms energy: -139.043592 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -35.776 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -334.811100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.845930 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.143 local terms energy: -141.166000 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -266.825119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.825119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.996631 (E_RNA) where: Base-Base interactions energy: -147.918 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.131 local terms energy: -118.947693 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -247.345529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.345529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.373804 (E_RNA) where: Base-Base interactions energy: -128.903 where: short stacking energy: -54.823 Base-Backbone interact. energy: 0.332 local terms energy: -118.802693 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -574.949578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028313 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.710 local terms energy: -196.938079 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -55.937 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -567.261681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351925 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.343 local terms energy: -187.985486 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -521.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.536905 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.153 local terms energy: -172.347969 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -498.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229320 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.037 local terms energy: -175.006336 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -454.510291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.510291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526266 (E_RNA) where: Base-Base interactions energy: -284.807 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.620 local terms energy: -169.098943 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -457.830228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.830228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.904797 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.251 local terms energy: -161.850600 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -334.094930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.094930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.094930 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -91.216 Base-Backbone interact. energy: 0.479 local terms energy: -145.067628 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -354.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.918307 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -106.179 Base-Backbone interact. energy: 0.806 local terms energy: -144.684262 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -24.494 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -275.482893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.482893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680278 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -70.561 Base-Backbone interact. energy: -1.173 local terms energy: -122.610504 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -263.791131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.791131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344079 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.403 local terms energy: -121.325207 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -571.178472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213459 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -168.145 Base-Backbone interact. energy: -1.987 local terms energy: -195.998522 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -564.276191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339602 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.341 local terms energy: -186.944037 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -520.813279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031871 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -159.293 Base-Backbone interact. energy: 0.542 local terms energy: -178.064817 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.228 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -469.024671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.354817 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -146.476 Base-Backbone interact. energy: 0.623 local terms energy: -161.039825 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -492.320001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498198 (E_RNA) where: Base-Base interactions energy: -320.791 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.122 local terms energy: -171.585406 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -50.390 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -435.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.200316 (E_RNA) where: Base-Base interactions energy: -289.078 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.989 local terms energy: -148.111048 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -354.440346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.440346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484433 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -109.761 Base-Backbone interact. energy: -1.506 local terms energy: -133.195180 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -343.225136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.225136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437018 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.430 local terms energy: -129.203849 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -266.526377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.619042 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -62.001 Base-Backbone interact. energy: -1.128 local terms energy: -112.870953 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -254.967158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.967158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.969706 (E_RNA) where: Base-Base interactions energy: -137.517 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.313 local terms energy: -117.140183 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -579.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330518 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.023 local terms energy: -201.488489 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -562.466091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486454 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -173.536 Base-Backbone interact. energy: -1.103 local terms energy: -187.581255 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -539.211582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296342 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -152.406 Base-Backbone interact. energy: 0.688 local terms energy: -177.909710 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -480.069486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154085 (E_RNA) where: Base-Base interactions energy: -318.420 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.027 local terms energy: -161.707447 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -512.553546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606133 (E_RNA) where: Base-Base interactions energy: -332.848 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.506 local terms energy: -179.251894 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -418.667017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.667017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.814114 (E_RNA) where: Base-Base interactions energy: -278.706 where: short stacking energy: -111.447 Base-Backbone interact. energy: -0.645 local terms energy: -139.463708 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -343.017860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.017860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172834 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.655 local terms energy: -134.861027 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -282.524627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.641193 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -79.146 Base-Backbone interact. energy: 0.259 local terms energy: -119.516368 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -258.390275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.390275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.390275 (E_RNA) where: Base-Base interactions energy: -143.534 where: short stacking energy: -70.134 Base-Backbone interact. energy: 3.072 local terms energy: -117.928935 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -272.181456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.181456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.471847 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -83.656 Base-Backbone interact. energy: 0.524 local terms energy: -124.723927 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -574.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371809 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.165 local terms energy: -190.513833 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -556.563705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603594 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -159.125 Base-Backbone interact. energy: -1.089 local terms energy: -188.825094 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -523.916274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.916274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.916274 (E_RNA) where: Base-Base interactions energy: -329.970 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.114 local terms energy: -193.832402 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -484.038006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132384 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.434 local terms energy: -163.386056 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -454.366729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.426951 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.205 local terms energy: -179.796427 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -433.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459004 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.637 local terms energy: -149.015487 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -32.656 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -364.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958730 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.461 local terms energy: -147.555214 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -260.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.898340 (E_RNA) where: Base-Base interactions energy: -154.398 where: short stacking energy: -69.980 Base-Backbone interact. energy: 5.196 local terms energy: -111.696193 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -8.180 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: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -254.484225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.484225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.581350 (E_RNA) where: Base-Base interactions energy: -150.091 where: short stacking energy: -61.778 Base-Backbone interact. energy: -1.172 local terms energy: -103.318438 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -4.621 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -245.230080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.230080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.402676 (E_RNA) where: Base-Base interactions energy: -145.159 where: short stacking energy: -63.473 Base-Backbone interact. energy: 0.488 local terms energy: -100.732288 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -583.188893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302184 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.121 local terms energy: -191.476823 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -46.848 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -549.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903283 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.123 local terms energy: -191.658062 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -534.939534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.939534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008685 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.337 local terms energy: -172.916153 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -511.083924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118080 (E_RNA) where: Base-Base interactions energy: -325.442 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.408 local terms energy: -185.268433 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -449.251811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.251811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.266098 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.438 local terms energy: -161.233535 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -378.417183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489170 (E_RNA) where: Base-Base interactions energy: -232.481 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.029 local terms energy: -145.979205 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.830 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -316.606615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.606615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.696455 (E_RNA) where: Base-Base interactions energy: -188.499 where: short stacking energy: -99.541 Base-Backbone interact. energy: -1.052 local terms energy: -127.145306 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -295.899107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.023359 (E_RNA) where: Base-Base interactions energy: -159.077 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.661 local terms energy: -136.286146 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -246.358420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.358420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.489764 (E_RNA) where: Base-Base interactions energy: -133.900 where: short stacking energy: -73.507 Base-Backbone interact. energy: 0.970 local terms energy: -113.559303 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -273.345396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.345396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.364275 (E_RNA) where: Base-Base interactions energy: -159.825 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.397 local terms energy: -113.141827 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -576.012314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019711 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -176.210 Base-Backbone interact. energy: 2.248 local terms energy: -188.044203 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.886 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: 419 Temperature: 0.950000 Total energy: -563.628171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653423 (E_RNA) where: Base-Base interactions energy: -372.634 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.595 local terms energy: -190.424148 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -538.591044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743485 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.117 local terms energy: -170.829439 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -513.304128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.344536 (E_RNA) where: Base-Base interactions energy: -333.919 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.166 local terms energy: -179.259616 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -47.461 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -454.045615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.045615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.223968 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -123.074 Base-Backbone interact. energy: 0.938 local terms energy: -160.397460 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -337.875822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.875822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.961654 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.328 local terms energy: -133.697133 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -359.110085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.110085 (E_RNA) where: Base-Base interactions energy: -209.566 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.366 local terms energy: -149.178138 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -268.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.305255 (E_RNA) where: Base-Base interactions energy: -148.531 where: short stacking energy: -73.498 Base-Backbone interact. energy: -1.051 local terms energy: -118.722401 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -12.035 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -253.208698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.303789 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -64.714 Base-Backbone interact. energy: 1.228 local terms energy: -122.910985 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -258.466172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.466172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.767687 (E_RNA) where: Base-Base interactions energy: -145.716 where: short stacking energy: -80.551 Base-Backbone interact. energy: 2.061 local terms energy: -115.112527 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -559.698041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.787854 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.085 local terms energy: -197.045933 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -54.254 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: 420 Temperature: 0.950000 Total energy: -557.662761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662761 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.051 local terms energy: -181.910440 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -541.832727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995390 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.132 local terms energy: -184.735485 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -50.808 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -538.843390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881618 (E_RNA) where: Base-Base interactions energy: -353.264 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.137 local terms energy: -185.480851 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -472.193695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.193695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.260147 (E_RNA) where: Base-Base interactions energy: -314.024 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.186 local terms energy: -158.049927 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -369.781151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.781151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.969456 (E_RNA) where: Base-Base interactions energy: -217.694 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.566 local terms energy: -151.709020 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -24.094 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -370.096218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.096218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163330 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.722 local terms energy: -136.097155 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -291.587188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.587188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626358 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.559 local terms energy: -116.948217 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.917 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -260.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660428 (E_RNA) where: Base-Base interactions energy: -146.640 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.513 local terms energy: -113.507186 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -253.097137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.097137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.281798 (E_RNA) where: Base-Base interactions energy: -137.727 where: short stacking energy: -74.603 Base-Backbone interact. energy: 2.703 local terms energy: -118.257475 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -557.578543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614940 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.402 local terms energy: -190.897862 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -559.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591977 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.358 local terms energy: -187.288766 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -52.143 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -554.586237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.721313 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.139 local terms energy: -181.367965 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.801 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -520.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237364 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.536 local terms energy: -177.231163 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.700 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -445.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.871138 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.482 local terms energy: -149.473516 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -37.318 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: 421 Temperature: 1.150000 Total energy: -400.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.695600 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.490 local terms energy: -154.681036 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -341.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.340062 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.357 local terms energy: -129.625257 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -331.178504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362839 (E_RNA) where: Base-Base interactions energy: -198.008 where: short stacking energy: -100.825 Base-Backbone interact. energy: -0.410 local terms energy: -132.944039 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -20.401 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: 421 Temperature: 1.300000 Total energy: -292.172413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.172413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.374174 (E_RNA) where: Base-Base interactions energy: -154.497 where: short stacking energy: -80.598 Base-Backbone interact. energy: -1.899 local terms energy: -135.978402 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -12.534 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -266.552825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.555365 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.516 local terms energy: -123.006347 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -571.317804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.317804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345892 (E_RNA) where: Base-Base interactions energy: -371.008 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.099 local terms energy: -200.238985 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -537.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855635 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.155 local terms energy: -191.945462 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -533.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567469 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.119 local terms energy: -186.650173 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -535.120842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147891 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -155.455 Base-Backbone interact. energy: 0.179 local terms energy: -174.886758 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -429.307725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.307725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.370236 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -127.052 Base-Backbone interact. energy: 0.030 local terms energy: -148.824794 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -400.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.009816 (E_RNA) where: Base-Base interactions energy: -235.390 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.378 local terms energy: -165.242556 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -35.509 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -370.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478477 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.812 local terms energy: -146.035599 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -323.481882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.481882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.481882 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -85.609 Base-Backbone interact. energy: 1.153 local terms energy: -149.780402 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -19.664 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -275.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991836 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -75.294 Base-Backbone interact. energy: 0.705 local terms energy: -109.876218 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -9.105 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -262.818743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.818743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.180688 (E_RNA) where: Base-Base interactions energy: -141.917 where: short stacking energy: -64.960 Base-Backbone interact. energy: 3.159 local terms energy: -124.421873 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -575.896677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.896677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961610 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -182.529 Base-Backbone interact. energy: -1.048 local terms energy: -209.592760 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -554.946121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953171 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -159.068 Base-Backbone interact. energy: 0.862 local terms energy: -178.578843 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.184 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -530.604431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604431 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.087 local terms energy: -187.407894 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -536.220834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227332 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.048 local terms energy: -172.537092 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -434.111686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.111860 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.876 local terms energy: -158.446995 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -405.602302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602302 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -111.025 Base-Backbone interact. energy: 1.156 local terms energy: -161.432366 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -346.014239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068498 (E_RNA) where: Base-Base interactions energy: -214.148 where: short stacking energy: -104.013 Base-Backbone interact. energy: -1.586 local terms energy: -130.334577 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -314.502945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.502945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.563487 (E_RNA) where: Base-Base interactions energy: -181.644 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.285 local terms energy: -132.633771 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -276.466570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.466570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.548614 (E_RNA) where: Base-Base interactions energy: -139.563 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.562 local terms energy: -136.424035 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -267.353843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.353843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.491825 (E_RNA) where: Base-Base interactions energy: -149.859 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.631 local terms energy: -117.001087 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -16.562 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -564.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985160 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.429 local terms energy: -189.668200 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -45.283 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: 424 Temperature: 0.950000 Total energy: -556.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810073 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.292 local terms energy: -201.431967 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -55.864 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: 424 Temperature: 1.000000 Total energy: -546.200434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278632 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.363 local terms energy: -166.472071 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -540.741170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.741170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058792 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.337 local terms energy: -196.978176 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -53.079 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -454.528019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556396 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.237 local terms energy: -154.042062 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -393.641909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716094 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.382 local terms energy: -150.327242 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -31.434 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -364.722782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.722782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934584 (E_RNA) where: Base-Base interactions energy: -237.258 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.749 local terms energy: -126.927809 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -24.283 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -309.042807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.042807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042807 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.345 local terms energy: -118.369469 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -17.649 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -285.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.942092 (E_RNA) where: Base-Base interactions energy: -151.283 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.903 local terms energy: -133.756566 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -272.865042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.108103 (E_RNA) where: Base-Base interactions energy: -166.055 where: short stacking energy: -99.673 Base-Backbone interact. energy: -0.593 local terms energy: -106.460572 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -579.802441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911402 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.394 local terms energy: -196.458321 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.948 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -568.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905001 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.857 local terms energy: -191.999230 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -54.648 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -545.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985148 (E_RNA) where: Base-Base interactions energy: -349.335 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.678 local terms energy: -195.972009 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -509.662449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720224 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.340 local terms energy: -176.410473 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -439.573889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.573889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.881833 (E_RNA) where: Base-Base interactions energy: -276.221 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.598 local terms energy: -163.062891 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -30.326 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -398.981748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.981748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.083285 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.143 local terms energy: -160.034304 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -364.922044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935237 (E_RNA) where: Base-Base interactions energy: -210.606 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.781 local terms energy: -153.548163 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -284.394345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.394345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.447622 (E_RNA) where: Base-Base interactions energy: -143.332 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.687 local terms energy: -140.429280 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -314.281718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.281718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.580022 (E_RNA) where: Base-Base interactions energy: -197.104 where: short stacking energy: -101.783 Base-Backbone interact. energy: -1.010 local terms energy: -116.465074 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -252.325840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.548401 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -62.539 Base-Backbone interact. energy: -1.282 local terms energy: -122.529149 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -567.333404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535051 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -170.596 Base-Backbone interact. energy: 2.303 local terms energy: -191.097832 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.913 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -560.945689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946358 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -170.923 Base-Backbone interact. energy: 1.051 local terms energy: -198.382757 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -540.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259785 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -163.454 Base-Backbone interact. energy: 0.449 local terms energy: -181.721376 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -517.775617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940585 (E_RNA) where: Base-Base interactions energy: -339.089 where: short stacking energy: -149.463 Base-Backbone interact. energy: 1.031 local terms energy: -179.882949 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.913 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -445.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.841456 (E_RNA) where: Base-Base interactions energy: -281.617 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.374 local terms energy: -163.850211 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -374.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.614250 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.292 local terms energy: -135.771631 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -31.512 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -362.649885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.649885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.687805 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.548 local terms energy: -134.963194 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -276.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.491277 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -72.405 Base-Backbone interact. energy: -0.386 local terms energy: -127.556379 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -273.823250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.823250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845695 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -81.673 Base-Backbone interact. energy: 3.696 local terms energy: -119.112170 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -277.021171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.021171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151948 (E_RNA) where: Base-Base interactions energy: -154.009 where: short stacking energy: -69.478 Base-Backbone interact. energy: 0.045 local terms energy: -123.187756 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -562.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615469 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -165.400 Base-Backbone interact. energy: 0.079 local terms energy: -203.267153 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -55.973 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -566.817067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.817067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817067 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.101 local terms energy: -198.337839 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -537.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779692 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -155.468 Base-Backbone interact. energy: 0.212 local terms energy: -190.789846 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -514.959138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200790 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.109 local terms energy: -180.564481 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.916 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -396.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429780 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -113.710 Base-Backbone interact. energy: -1.331 local terms energy: -148.916171 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.375 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -386.728164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850347 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.451 local terms energy: -141.785394 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -19.790 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -363.861517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.861517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.950687 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.769 local terms energy: -141.494257 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -25.761 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -295.380280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.545495 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.540 local terms energy: -118.272636 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -247.179372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.179372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.203850 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -68.351 Base-Backbone interact. energy: 0.179 local terms energy: -119.367097 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -4.386 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -267.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293177 (E_RNA) where: Base-Base interactions energy: -141.030 where: short stacking energy: -67.566 Base-Backbone interact. energy: -0.279 local terms energy: -125.984083 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -574.448091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603855 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -156.119 Base-Backbone interact. energy: 3.928 local terms energy: -187.523741 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -545.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350662 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.484 local terms energy: -184.053289 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -528.606304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.606304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948056 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.084 local terms energy: -181.406314 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -526.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617056 (E_RNA) where: Base-Base interactions energy: -360.324 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.045 local terms energy: -166.247384 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -49.377 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -446.928169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.928169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940938 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.570 local terms energy: -158.171751 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -403.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.368437 (E_RNA) where: Base-Base interactions energy: -242.156 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.115 local terms energy: -161.097581 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -32.771 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -373.821410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.821410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.890706 (E_RNA) where: Base-Base interactions energy: -227.542 where: short stacking energy: -99.756 Base-Backbone interact. energy: 0.268 local terms energy: -146.616461 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -308.052782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.052782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.180354 (E_RNA) where: Base-Base interactions energy: -164.593 where: short stacking energy: -97.501 Base-Backbone interact. energy: 1.554 local terms energy: -145.141105 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -267.738440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.944656 (E_RNA) where: Base-Base interactions energy: -154.910 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.024 local terms energy: -113.010766 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -16.396 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -240.253635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.253635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481371 (E_RNA) where: Base-Base interactions energy: -123.914 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.805 local terms energy: -115.762749 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -579.288195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294577 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.157 local terms energy: -185.293127 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -544.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289737 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -167.715 Base-Backbone interact. energy: 0.157 local terms energy: -183.856153 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -518.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392820 (E_RNA) where: Base-Base interactions energy: -333.659 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.436 local terms energy: -184.297398 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -506.374877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.374877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.422731 (E_RNA) where: Base-Base interactions energy: -322.714 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.084 local terms energy: -183.625437 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -45.475 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -421.612251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612251 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.322 local terms energy: -158.941120 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -392.339276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.339276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363080 (E_RNA) where: Base-Base interactions energy: -222.814 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.126 local terms energy: -169.422523 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -375.275629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.275629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.333738 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.723 local terms energy: -158.186690 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -20.589 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -337.220804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.276187 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.540 local terms energy: -131.728556 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -280.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442625 (E_RNA) where: Base-Base interactions energy: -143.743 where: short stacking energy: -79.212 Base-Backbone interact. energy: 0.003 local terms energy: -136.702079 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -248.347816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.347816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.128682 (E_RNA) where: Base-Base interactions energy: -117.402 where: short stacking energy: -74.178 Base-Backbone interact. energy: 0.407 local terms energy: -132.133494 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -565.638163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677020 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.521 local terms energy: -188.818055 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -551.696826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007996 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.656 local terms energy: -191.242399 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.563 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -488.904002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006306 (E_RNA) where: Base-Base interactions energy: -317.781 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.481 local terms energy: -171.706742 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -518.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796476 (E_RNA) where: Base-Base interactions energy: -338.600 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.435 local terms energy: -179.761413 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -413.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.278042 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.168 local terms energy: -155.985544 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -385.620146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.620146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689548 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.408 local terms energy: -147.825098 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -363.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279172 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.388 local terms energy: -147.415906 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -345.620644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685921 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.509 local terms energy: -124.749204 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -270.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.543422 (E_RNA) where: Base-Base interactions energy: -140.175 where: short stacking energy: -74.945 Base-Backbone interact. energy: -1.007 local terms energy: -129.361261 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -247.996606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.085989 (E_RNA) where: Base-Base interactions energy: -130.743 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.755 local terms energy: -116.587690 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -9.765 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -572.741548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839157 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.023 local terms energy: -197.478532 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -57.231 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -544.520054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.520054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651218 (E_RNA) where: Base-Base interactions energy: -358.125 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.558 local terms energy: -185.968164 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -48.817 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -520.703176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703176 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.364 local terms energy: -172.739931 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -529.593771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.593771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623569 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.397 local terms energy: -181.958652 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -420.782330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.782330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.833259 (E_RNA) where: Base-Base interactions energy: -265.378 where: short stacking energy: -111.513 Base-Backbone interact. energy: 0.935 local terms energy: -156.390025 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -375.273034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281900 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.199 local terms energy: -136.655847 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -354.258122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279654 (E_RNA) where: Base-Base interactions energy: -209.634 where: short stacking energy: -94.217 Base-Backbone interact. energy: -1.286 local terms energy: -143.359558 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -282.243301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.666825 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -65.855 Base-Backbone interact. energy: 0.038 local terms energy: -139.385665 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -344.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.646776 (E_RNA) where: Base-Base interactions energy: -210.921 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.401 local terms energy: -133.325313 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -258.205950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205950 (E_RNA) where: Base-Base interactions energy: -140.869 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.570 local terms energy: -116.767633 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -574.885891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885891 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -180.839 Base-Backbone interact. energy: -0.062 local terms energy: -190.083385 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -555.369988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448306 (E_RNA) where: Base-Base interactions energy: -358.582 where: short stacking energy: -154.655 Base-Backbone interact. energy: -1.033 local terms energy: -195.833366 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -537.076768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.076768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124991 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.220 local terms energy: -182.554420 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -512.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888785 (E_RNA) where: Base-Base interactions energy: -335.389 where: short stacking energy: -160.901 Base-Backbone interact. energy: 1.111 local terms energy: -178.611387 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -474.635406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.653021 (E_RNA) where: Base-Base interactions energy: -300.256 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.090 local terms energy: -174.306776 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -360.496335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.496335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.497105 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -102.560 Base-Backbone interact. energy: -0.466 local terms energy: -136.807321 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -315.282370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.282370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.409825 (E_RNA) where: Base-Base interactions energy: -168.199 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.533 local terms energy: -146.677799 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -288.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064359 (E_RNA) where: Base-Base interactions energy: -170.127 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.727 local terms energy: -117.210306 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -15.157 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -329.050424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.050424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121655 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.875 local terms energy: -132.789115 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -237.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.401964 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -67.476 Base-Backbone interact. energy: 0.071 local terms energy: -104.857279 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -3.854 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -573.614114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614114 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.638 local terms energy: -198.318538 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -553.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162890 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.615 local terms energy: -184.314656 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -539.560324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648408 (E_RNA) where: Base-Base interactions energy: -347.882 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.127 local terms energy: -191.638974 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -526.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554737 (E_RNA) where: Base-Base interactions energy: -352.312 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.419 local terms energy: -173.823487 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.875 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -470.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.056681 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -145.924 Base-Backbone interact. energy: -1.101 local terms energy: -164.865399 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -374.728146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786493 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.577 local terms energy: -146.863606 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -23.708 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -370.483326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704216 (E_RNA) where: Base-Base interactions energy: -238.077 where: short stacking energy: -99.726 Base-Backbone interact. energy: 0.409 local terms energy: -133.036228 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -17.556 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -354.228055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.448505 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -104.927 Base-Backbone interact. energy: -3.756 local terms energy: -136.890127 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -262.087269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.202363 (E_RNA) where: Base-Base interactions energy: -143.726 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.250 local terms energy: -118.225985 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -285.677395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.944860 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.335 local terms energy: -141.889601 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -16.663 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -564.463923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539308 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.467 local terms energy: -186.574394 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -46.633 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -530.390241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459316 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.564 local terms energy: -182.698372 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -540.439422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517224 (E_RNA) where: Base-Base interactions energy: -357.845 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.191 local terms energy: -182.480958 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -514.309158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.309158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537593 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.136 local terms energy: -168.151995 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -461.602443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.602443 (E_RNA) where: Base-Base interactions energy: -311.505 where: short stacking energy: -128.530 Base-Backbone interact. energy: 1.133 local terms energy: -151.230069 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -401.604368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.604368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.713823 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -116.968 Base-Backbone interact. energy: -1.061 local terms energy: -153.412856 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -401.579020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.579020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.638366 (E_RNA) where: Base-Base interactions energy: -250.314 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.269 local terms energy: -151.055334 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -331.831338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985080 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.831 local terms energy: -130.300930 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -293.591184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.591184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.611956 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.587 local terms energy: -118.690924 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -237.169808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.169808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236831 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -60.744 Base-Backbone interact. energy: 4.885 local terms energy: -122.607035 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -3.944 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -577.225966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264725 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.570 local terms energy: -199.621381 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.712 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -563.895317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906800 (E_RNA) where: Base-Base interactions energy: -365.989 where: short stacking energy: -168.179 Base-Backbone interact. energy: 0.089 local terms energy: -198.007418 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -541.224748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233013 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.160 local terms energy: -176.445276 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -529.084457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155795 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.111 local terms energy: -173.319270 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -447.939441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.939441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014979 (E_RNA) where: Base-Base interactions energy: -305.139 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.340 local terms energy: -142.536903 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.023 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -353.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.993279 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.995 local terms energy: -145.941490 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -411.128770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216336 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.338 local terms energy: -161.069516 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -318.440068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.440068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.447959 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.298 local terms energy: -135.431501 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -260.479315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.479315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.645092 (E_RNA) where: Base-Base interactions energy: -141.161 where: short stacking energy: -62.194 Base-Backbone interact. energy: -1.538 local terms energy: -117.946325 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -249.181598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.181598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.295969 (E_RNA) where: Base-Base interactions energy: -153.632 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.583 local terms energy: -95.080543 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -565.829516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.829593 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.856 local terms energy: -190.193149 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -540.929715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929715 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -167.792 Base-Backbone interact. energy: 0.187 local terms energy: -174.054099 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -547.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140292 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.144 local terms energy: -188.547402 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -52.192 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -511.091437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.115715 (E_RNA) where: Base-Base interactions energy: -341.474 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.645 local terms energy: -168.996970 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -45.547 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -469.400950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.429928 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.206 local terms energy: -167.747754 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.778 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -357.953305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061446 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.255 local terms energy: -154.261006 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -367.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.876126 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -113.358 Base-Backbone interact. energy: -1.331 local terms energy: -135.980372 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -332.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.644667 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.921 local terms energy: -139.530289 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -274.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.875723 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -92.223 Base-Backbone interact. energy: -1.008 local terms energy: -116.030872 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -239.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.466704 (E_RNA) where: Base-Base interactions energy: -116.058 where: short stacking energy: -55.800 Base-Backbone interact. energy: -0.043 local terms energy: -123.366436 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -9.868 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -567.083922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085110 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -151.758 Base-Backbone interact. energy: 0.356 local terms energy: -193.318191 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -557.408442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660147 (E_RNA) where: Base-Base interactions energy: -369.610 where: short stacking energy: -163.677 Base-Backbone interact. energy: 0.057 local terms energy: -188.107598 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -53.737 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -542.689477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.689477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.733773 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.097 local terms energy: -180.941375 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -491.319779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.366800 (E_RNA) where: Base-Base interactions energy: -315.825 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.437 local terms energy: -175.104847 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -45.736 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -486.823584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891229 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -146.480 Base-Backbone interact. energy: 0.737 local terms energy: -174.800064 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -407.703935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.783582 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -123.746 Base-Backbone interact. energy: 0.205 local terms energy: -159.263697 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -354.313289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.313289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.331501 (E_RNA) where: Base-Base interactions energy: -216.677 where: short stacking energy: -108.414 Base-Backbone interact. energy: 3.779 local terms energy: -141.433104 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -336.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.905741 (E_RNA) where: Base-Base interactions energy: -203.279 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.494 local terms energy: -133.133656 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -21.452 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -263.343629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.343629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.463319 (E_RNA) where: Base-Base interactions energy: -145.092 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.680 local terms energy: -117.691226 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -242.538200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.538200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.792622 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.533 local terms energy: -119.911601 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -566.070956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077394 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.240 local terms energy: -192.391654 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -553.297668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335862 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.667 local terms energy: -191.330790 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.819 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: 438 Temperature: 1.000000 Total energy: -532.837373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845029 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.171 local terms energy: -187.605532 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -516.467612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.467612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527093 (E_RNA) where: Base-Base interactions energy: -327.953 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.025 local terms energy: -188.548984 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -51.058 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -489.341509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341509 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.167 local terms energy: -161.626089 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -385.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.176533 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.877 local terms energy: -140.638412 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -31.712 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -368.294917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.294917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.367135 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.892 local terms energy: -139.379492 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -331.641450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.737302 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -86.578 Base-Backbone interact. energy: 1.005 local terms energy: -134.520443 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -270.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.853287 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.288 local terms energy: -122.629744 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -240.035740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.035740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.237893 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.486 local terms energy: -102.356386 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -569.383684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556586 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -172.501 Base-Backbone interact. energy: 2.882 local terms energy: -188.723965 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -50.902 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -541.201058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259598 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -150.380 Base-Backbone interact. energy: -1.261 local terms energy: -185.356451 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -44.903 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -543.664690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735777 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.800 local terms energy: -174.538114 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -525.743996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822900 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -161.004 Base-Backbone interact. energy: 1.438 local terms energy: -171.495319 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -484.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832003 (E_RNA) where: Base-Base interactions energy: -310.433 where: short stacking energy: -150.307 Base-Backbone interact. energy: -1.361 local terms energy: -173.038496 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -376.835771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.835771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511625 (E_RNA) where: Base-Base interactions energy: -236.015 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.560 local terms energy: -140.937158 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -359.695590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.735611 (E_RNA) where: Base-Base interactions energy: -210.694 where: short stacking energy: -101.538 Base-Backbone interact. energy: 0.719 local terms energy: -149.760672 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -308.543279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.543279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.735488 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.555 local terms energy: -140.528933 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -306.259897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.524492 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.596 local terms energy: -124.932858 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -18.923 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -261.300940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.300940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.354054 (E_RNA) where: Base-Base interactions energy: -149.966 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.156 local terms energy: -111.231272 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -560.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391782 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.913 local terms energy: -194.481665 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -51.935 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -566.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553653 (E_RNA) where: Base-Base interactions energy: -357.517 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.010 local terms energy: -209.026571 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -538.743124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776232 (E_RNA) where: Base-Base interactions energy: -344.423 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.144 local terms energy: -194.209063 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -523.989097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999779 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.019 local terms energy: -170.822953 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.551 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -483.443536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.453837 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.172 local terms energy: -172.649965 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -376.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.205280 (E_RNA) where: Base-Base interactions energy: -231.570 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.463 local terms energy: -144.171305 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -338.178528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.445124 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.446 local terms energy: -149.767254 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -272.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.633992 (E_RNA) where: Base-Base interactions energy: -166.873 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.991 local terms energy: -104.770496 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -7.208 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -276.897380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985261 (E_RNA) where: Base-Base interactions energy: -156.023 where: short stacking energy: -69.033 Base-Backbone interact. energy: -1.433 local terms energy: -119.530046 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -253.406346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.406346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.672682 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -65.333 Base-Backbone interact. energy: 1.493 local terms energy: -117.366043 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -574.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224743 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.766 local terms energy: -195.358376 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -55.230 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -561.755057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948283 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -176.955 Base-Backbone interact. energy: 0.839 local terms energy: -189.809164 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -51.746 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -544.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751965 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.039 local terms energy: -191.558548 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -500.642263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692136 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.166 local terms energy: -178.171171 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -512.223633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254532 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -150.166 Base-Backbone interact. energy: -1.059 local terms energy: -168.801785 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -409.111919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.111919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.350198 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.568 local terms energy: -156.429016 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -320.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.548258 (E_RNA) where: Base-Base interactions energy: -185.816 where: short stacking energy: -80.936 Base-Backbone interact. energy: 0.165 local terms energy: -134.897575 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -24.802 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -276.781250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.781250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145676 (E_RNA) where: Base-Base interactions energy: -152.771 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.401 local terms energy: -123.973548 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -17.460 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -266.663443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.687937 (E_RNA) where: Base-Base interactions energy: -155.950 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.759 local terms energy: -109.978646 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -21.998 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -269.569641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.569641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.575197 (E_RNA) where: Base-Base interactions energy: -156.100 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.774 local terms energy: -112.701144 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -560.980145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040201 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.140 local terms energy: -180.110319 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -561.405352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451905 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.176 local terms energy: -180.007967 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -54.323 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -536.935243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044842 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.146 local terms energy: -172.332302 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -497.730531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879833 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.141 local terms energy: -170.165097 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -486.350956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733098 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.772 local terms energy: -180.962086 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -38.341 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -394.285290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.318979 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.208 local terms energy: -162.567609 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -36.415 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -294.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.574413 (E_RNA) where: Base-Base interactions energy: -155.174 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.655 local terms energy: -138.746027 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -14.297 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: 442 Temperature: 1.250000 Total energy: -299.991119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.991119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.131904 (E_RNA) where: Base-Base interactions energy: -177.972 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.182 local terms energy: -121.978132 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -11.409 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -273.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.197989 (E_RNA) where: Base-Base interactions energy: -152.749 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.615 local terms energy: -119.833259 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -237.964228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.964228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.331945 (E_RNA) where: Base-Base interactions energy: -122.772 where: short stacking energy: -68.659 Base-Backbone interact. energy: -1.990 local terms energy: -113.569604 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -575.191553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202060 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -174.905 Base-Backbone interact. energy: 1.881 local terms energy: -200.571989 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -569.890896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037173 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.021 local terms energy: -195.274768 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -54.763 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: 443 Temperature: 1.000000 Total energy: -540.601160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673261 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.109 local terms energy: -182.811806 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -489.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367518 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.015 local terms energy: -176.866957 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -497.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376089 (E_RNA) where: Base-Base interactions energy: -329.568 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.103 local terms energy: -167.704852 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -388.455329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455329 (E_RNA) where: Base-Base interactions energy: -233.778 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.076 local terms energy: -154.601201 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -279.681359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.681359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.681359 (E_RNA) where: Base-Base interactions energy: -149.803 where: short stacking energy: -78.482 Base-Backbone interact. energy: 1.509 local terms energy: -131.387297 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -293.761946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.761946 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.573 local terms energy: -121.806721 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -15.227 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -276.540489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.540489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.592809 (E_RNA) where: Base-Base interactions energy: -172.956 where: short stacking energy: -78.540 Base-Backbone interact. energy: 0.642 local terms energy: -104.278496 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -13.559 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -242.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272471 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -66.096 Base-Backbone interact. energy: -0.448 local terms energy: -113.986452 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -567.602815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754428 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.517 local terms energy: -185.956737 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.564 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -572.682399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715507 (E_RNA) where: Base-Base interactions energy: -381.344 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.171 local terms energy: -191.201315 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -537.800203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.811785 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.027 local terms energy: -188.343920 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -511.259892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303861 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -148.816 Base-Backbone interact. energy: -1.416 local terms energy: -192.249474 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -496.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830057 (E_RNA) where: Base-Base interactions energy: -325.879 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.316 local terms energy: -170.635054 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -381.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808110 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -105.641 Base-Backbone interact. energy: 0.446 local terms energy: -146.355172 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -339.646267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.646267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792419 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.874 local terms energy: -131.487604 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -17.655 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -272.619405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.785613 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -69.341 Base-Backbone interact. energy: -1.282 local terms energy: -120.596045 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -254.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402068 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -78.995 Base-Backbone interact. energy: 0.625 local terms energy: -104.181938 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -258.021145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.021145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.160157 (E_RNA) where: Base-Base interactions energy: -136.031 where: short stacking energy: -72.282 Base-Backbone interact. energy: 2.491 local terms energy: -124.619926 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -5.411 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -579.432360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461395 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.024 local terms energy: -196.773761 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -554.976834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014831 (E_RNA) where: Base-Base interactions energy: -353.740 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.045 local terms energy: -201.230617 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -559.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044629 (E_RNA) where: Base-Base interactions energy: -360.026 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.351 local terms energy: -199.667711 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -516.253549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.535650 (E_RNA) where: Base-Base interactions energy: -339.724 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.815 local terms energy: -175.996531 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -46.932 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: 445 Temperature: 1.100000 Total energy: -504.239520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277343 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -144.654 Base-Backbone interact. energy: 0.094 local terms energy: -179.087960 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -348.566170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.566170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.668652 (E_RNA) where: Base-Base interactions energy: -211.842 where: short stacking energy: -113.997 Base-Backbone interact. energy: 0.830 local terms energy: -137.657399 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -363.173737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.173737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.442568 (E_RNA) where: Base-Base interactions energy: -233.931 where: short stacking energy: -102.725 Base-Backbone interact. energy: 4.701 local terms energy: -134.212461 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -273.252110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.319117 (E_RNA) where: Base-Base interactions energy: -145.620 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.946 local terms energy: -126.752765 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -6.119 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -269.834329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.106572 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -78.675 Base-Backbone interact. energy: 0.542 local terms energy: -116.511200 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -10.183 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -267.862449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.862449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890477 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -85.917 Base-Backbone interact. energy: 1.261 local terms energy: -119.729182 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -565.487916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487916 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -163.079 Base-Backbone interact. energy: -1.147 local terms energy: -195.224220 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -545.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777460 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.206 local terms energy: -176.354842 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -549.159942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189989 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.227 local terms energy: -194.195249 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -522.853551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857662 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.010 local terms energy: -187.924159 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -509.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690540 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -144.840 Base-Backbone interact. energy: 0.488 local terms energy: -167.540487 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -349.377948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462087 (E_RNA) where: Base-Base interactions energy: -205.827 where: short stacking energy: -91.414 Base-Backbone interact. energy: 0.427 local terms energy: -144.062594 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -369.453873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.453873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.453873 (E_RNA) where: Base-Base interactions energy: -227.541 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.491 local terms energy: -141.421684 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -276.086190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.086190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124594 (E_RNA) where: Base-Base interactions energy: -148.345 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.636 local terms energy: -127.143386 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -273.491512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.678981 (E_RNA) where: Base-Base interactions energy: -156.586 where: short stacking energy: -72.095 Base-Backbone interact. energy: 4.195 local terms energy: -121.287997 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -11.264 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -263.410219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.706785 (E_RNA) where: Base-Base interactions energy: -144.051 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.090 local terms energy: -119.566094 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -568.840642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082085 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.529 local terms energy: -195.776485 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -59.154 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -556.914993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955548 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -180.062 Base-Backbone interact. energy: 0.728 local terms energy: -194.586383 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -535.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.493202 (E_RNA) where: Base-Base interactions energy: -354.163 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.314 local terms energy: -181.016584 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -55.121 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: 447 Temperature: 1.050000 Total energy: -530.924963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.956280 (E_RNA) where: Base-Base interactions energy: -351.810 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.032 local terms energy: -179.114899 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.838 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -476.703183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767643 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.304 local terms energy: -170.019674 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -35.507 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -375.220386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231480 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.497 local terms energy: -140.455678 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -28.940 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -395.973681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992722 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.136 local terms energy: -155.646108 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -328.623727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.623727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648283 (E_RNA) where: Base-Base interactions energy: -197.248 where: short stacking energy: -74.135 Base-Backbone interact. energy: 0.025 local terms energy: -131.425291 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -273.821814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.821814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.846232 (E_RNA) where: Base-Base interactions energy: -173.217 where: short stacking energy: -77.701 Base-Backbone interact. energy: -0.743 local terms energy: -99.886108 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -7.296 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -251.176334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.176334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218246 (E_RNA) where: Base-Base interactions energy: -143.085 where: short stacking energy: -77.659 Base-Backbone interact. energy: -1.076 local terms energy: -107.057194 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -581.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240436 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.141 local terms energy: -199.483606 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -555.385522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458387 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.525 local terms energy: -198.382593 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -540.898857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898857 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.085 local terms energy: -190.060131 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -533.621042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647354 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.032 local terms energy: -177.537163 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -455.707864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867413 (E_RNA) where: Base-Base interactions energy: -305.097 where: short stacking energy: -130.329 Base-Backbone interact. energy: 0.433 local terms energy: -151.203242 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -376.142356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.142356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.187221 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -107.995 Base-Backbone interact. energy: 0.525 local terms energy: -147.792069 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -369.797721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.797721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823281 (E_RNA) where: Base-Base interactions energy: -224.829 where: short stacking energy: -104.644 Base-Backbone interact. energy: 1.187 local terms energy: -146.181408 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -286.053961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.053961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.191852 (E_RNA) where: Base-Base interactions energy: -152.440 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.549 local terms energy: -133.202494 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -298.208298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.347899 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.355 local terms energy: -134.679849 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -263.713578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.880376 (E_RNA) where: Base-Base interactions energy: -137.865 where: short stacking energy: -76.337 Base-Backbone interact. energy: -1.198 local terms energy: -124.817301 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -577.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645711 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.102 local terms energy: -201.160052 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -52.951 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -544.153620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200576 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -166.545 Base-Backbone interact. energy: 2.381 local terms energy: -188.967498 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -51.528 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -556.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096933 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -179.545 Base-Backbone interact. energy: 0.433 local terms energy: -184.577289 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -528.952216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988184 (E_RNA) where: Base-Base interactions energy: -350.048 where: short stacking energy: -147.874 Base-Backbone interact. energy: 0.377 local terms energy: -179.317586 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -456.248064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.275003 (E_RNA) where: Base-Base interactions energy: -289.450 where: short stacking energy: -135.091 Base-Backbone interact. energy: -1.107 local terms energy: -165.718242 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -391.657692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664360 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.299 local terms energy: -150.207618 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -381.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911855 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -98.542 Base-Backbone interact. energy: 0.021 local terms energy: -150.816902 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -286.377937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.377937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378229 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -86.982 Base-Backbone interact. energy: 1.692 local terms energy: -114.391586 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -8.585 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -288.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.673275 (E_RNA) where: Base-Base interactions energy: -153.831 where: short stacking energy: -65.428 Base-Backbone interact. energy: -2.441 local terms energy: -132.401807 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -249.716326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.716326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.839722 (E_RNA) where: Base-Base interactions energy: -131.915 where: short stacking energy: -60.706 Base-Backbone interact. energy: 0.564 local terms energy: -118.488689 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -563.983877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983877 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.447 local terms energy: -193.283344 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -558.118055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219430 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.035 local terms energy: -193.362208 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -55.123 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: 450 Temperature: 1.000000 Total energy: -531.703180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.703180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037775 (E_RNA) where: Base-Base interactions energy: -354.907 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.298 local terms energy: -176.833328 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -46.852 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -519.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.998647 (E_RNA) where: Base-Base interactions energy: -332.912 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.318 local terms energy: -186.768759 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -44.968 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -401.739369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.739369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835564 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -121.235 Base-Backbone interact. energy: -0.571 local terms energy: -169.207180 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -36.323 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -427.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.286238 (E_RNA) where: Base-Base interactions energy: -259.444 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.584 local terms energy: -167.259044 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -352.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.258810 (E_RNA) where: Base-Base interactions energy: -216.990 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.288 local terms energy: -134.981140 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -283.424328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.424328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.481461 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -73.507 Base-Backbone interact. energy: 3.915 local terms energy: -137.659506 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -252.698678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.698678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.835089 (E_RNA) where: Base-Base interactions energy: -140.167 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.060 local terms energy: -112.607859 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: 1.973 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: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -291.079481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.079481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155786 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.317 local terms energy: -115.585555 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -573.598602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598602 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.197 local terms energy: -195.677370 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -555.866065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888589 (E_RNA) where: Base-Base interactions energy: -354.809 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.150 local terms energy: -200.929571 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -549.114974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.114974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199180 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.119 local terms energy: -194.151736 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -51.857 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: 451 Temperature: 1.050000 Total energy: -509.536343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604236 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.672 local terms energy: -178.057907 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -408.201303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.441174 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -109.104 Base-Backbone interact. energy: 0.052 local terms energy: -175.073433 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -387.671358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.671358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760867 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -119.370 Base-Backbone interact. energy: 0.693 local terms energy: -153.061199 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -394.888055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.888055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076583 (E_RNA) where: Base-Base interactions energy: -240.196 where: short stacking energy: -120.297 Base-Backbone interact. energy: 0.134 local terms energy: -155.014894 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -36.598 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -296.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.916116 (E_RNA) where: Base-Base interactions energy: -154.088 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.454 local terms energy: -142.374288 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -289.948727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.948727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994539 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.432 local terms energy: -121.377318 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -10.103 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -293.998223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.998223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.214725 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -90.767 Base-Backbone interact. energy: 3.578 local terms energy: -125.048973 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -22.818 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -583.682706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725232 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -178.772 Base-Backbone interact. energy: -0.075 local terms energy: -193.232789 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -561.109123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109123 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.104 local terms energy: -185.272122 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -523.580787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594183 (E_RNA) where: Base-Base interactions energy: -345.592 where: short stacking energy: -165.099 Base-Backbone interact. energy: 4.335 local terms energy: -182.336613 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -496.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.389512 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.230 local terms energy: -180.395562 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -425.042895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.042895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.086963 (E_RNA) where: Base-Base interactions energy: -259.444 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.185 local terms energy: -165.458147 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -401.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349288 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -109.453 Base-Backbone interact. energy: -2.357 local terms energy: -151.907843 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -359.482115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.482115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.497894 (E_RNA) where: Base-Base interactions energy: -225.738 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.137 local terms energy: -133.622501 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -264.363697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.363697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523300 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -64.680 Base-Backbone interact. energy: 0.273 local terms energy: -122.491280 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -6.829 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -260.590718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.590718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755669 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.026 local terms energy: -118.416892 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -255.776558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.872751 (E_RNA) where: Base-Base interactions energy: -139.924 where: short stacking energy: -59.872 Base-Backbone interact. energy: 0.458 local terms energy: -116.406909 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -573.604122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626672 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -186.147 Base-Backbone interact. energy: -0.166 local terms energy: -195.154731 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -570.651646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697237 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -166.240 Base-Backbone interact. energy: 0.961 local terms energy: -187.489672 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -54.764 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -537.319621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.319621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319621 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.083 local terms energy: -186.849265 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -519.012525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.178616 (E_RNA) where: Base-Base interactions energy: -336.529 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.116 local terms energy: -182.534410 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -405.419825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.460397 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -126.675 Base-Backbone interact. energy: -0.116 local terms energy: -146.339978 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -29.763 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -435.175638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.175638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.218822 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.152 local terms energy: -150.916000 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -338.969898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.969898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.061129 (E_RNA) where: Base-Base interactions energy: -214.216 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.842 local terms energy: -124.003109 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -260.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.320377 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -65.429 Base-Backbone interact. energy: 2.634 local terms energy: -127.753805 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -254.774466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.805897 (E_RNA) where: Base-Base interactions energy: -158.441 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.855 local terms energy: -95.509053 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -270.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.940588 (E_RNA) where: Base-Base interactions energy: -138.395 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.815 local terms energy: -131.730212 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -576.134341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228624 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.016 local terms energy: -197.067564 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -53.193 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -563.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486047 (E_RNA) where: Base-Base interactions energy: -368.708 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.130 local terms energy: -194.648042 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -57.356 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -530.234141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413771 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.468 local terms energy: -183.326120 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -46.661 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: 454 Temperature: 1.050000 Total energy: -519.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054245 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.193 local terms energy: -179.966102 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -487.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.561409 (E_RNA) where: Base-Base interactions energy: -331.648 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.247 local terms energy: -155.666141 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -397.688581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.898266 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.867 local terms energy: -163.319348 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -36.097 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -319.903520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.903520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.192642 (E_RNA) where: Base-Base interactions energy: -187.434 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.497 local terms energy: -132.262024 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -309.406298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.406298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.545892 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -87.087 Base-Backbone interact. energy: 0.824 local terms energy: -132.674094 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -269.649329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.649329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.721938 (E_RNA) where: Base-Base interactions energy: -145.685 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.310 local terms energy: -123.726796 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -260.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986235 (E_RNA) where: Base-Base interactions energy: -142.575 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.672 local terms energy: -117.739441 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -577.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877599 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -166.157 Base-Backbone interact. energy: 0.873 local terms energy: -206.027762 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -549.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181476 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -158.471 Base-Backbone interact. energy: -1.315 local terms energy: -194.340582 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -535.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721464 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -162.818 Base-Backbone interact. energy: -1.068 local terms energy: -183.431469 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -49.878 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -532.894004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894004 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.179 local terms energy: -179.963773 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -509.866059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866059 (E_RNA) where: Base-Base interactions energy: -341.712 where: short stacking energy: -134.042 Base-Backbone interact. energy: -1.169 local terms energy: -166.985895 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -381.540891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.594911 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.562 local terms energy: -159.251069 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -29.370 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -382.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789871 (E_RNA) where: Base-Base interactions energy: -231.356 where: short stacking energy: -106.562 Base-Backbone interact. energy: -1.618 local terms energy: -149.815963 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -261.726928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.726928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.767827 (E_RNA) where: Base-Base interactions energy: -138.724 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.225 local terms energy: -122.818963 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -258.450679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.450679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.839757 (E_RNA) where: Base-Base interactions energy: -147.941 where: short stacking energy: -59.624 Base-Backbone interact. energy: 0.029 local terms energy: -110.927511 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -3.851 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -257.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.826424 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.596 local terms energy: -116.948314 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -10.738 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -568.142269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174746 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.325 local terms energy: -189.711888 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -53.028 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -561.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361036 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -173.935 Base-Backbone interact. energy: 0.358 local terms energy: -178.405030 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -547.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929522 (E_RNA) where: Base-Base interactions energy: -357.268 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.114 local terms energy: -190.547595 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -524.113073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.113073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150175 (E_RNA) where: Base-Base interactions energy: -347.167 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.087 local terms energy: -176.896312 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -514.702089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.702089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729844 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -151.204 Base-Backbone interact. energy: 0.774 local terms energy: -162.602039 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -378.709606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.824457 (E_RNA) where: Base-Base interactions energy: -224.126 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.019 local terms energy: -154.679421 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -27.484 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -377.478708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.478708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.508637 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.260 local terms energy: -139.596399 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -272.521477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.521477 (E_RNA) where: Base-Base interactions energy: -148.137 where: short stacking energy: -65.206 Base-Backbone interact. energy: 2.421 local terms energy: -126.805430 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -8.766 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -286.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.361692 (E_RNA) where: Base-Base interactions energy: -169.178 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.662 local terms energy: -116.522072 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -243.035671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.035671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.313427 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.978 local terms energy: -124.407959 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -570.775110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796690 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.257 local terms energy: -192.269939 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -552.572386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647247 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.204 local terms energy: -196.398991 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -548.263102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266086 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.058 local terms energy: -183.225632 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -524.745500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748639 (E_RNA) where: Base-Base interactions energy: -339.256 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.142 local terms energy: -185.350903 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -505.703050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.703050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731758 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.562 local terms energy: -163.872358 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -39.081 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -342.697507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.707386 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -93.168 Base-Backbone interact. energy: -1.122 local terms energy: -140.465301 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -370.954559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.147515 (E_RNA) where: Base-Base interactions energy: -230.691 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.379 local terms energy: -140.077813 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -28.564 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -292.785320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.785320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.960197 (E_RNA) where: Base-Base interactions energy: -167.131 where: short stacking energy: -85.632 Base-Backbone interact. energy: -1.781 local terms energy: -124.047729 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -24.635 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -277.789842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.789842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.811761 (E_RNA) where: Base-Base interactions energy: -154.674 where: short stacking energy: -73.926 Base-Backbone interact. energy: -0.305 local terms energy: -122.831835 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -253.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356484 (E_RNA) where: Base-Base interactions energy: -130.937 where: short stacking energy: -64.470 Base-Backbone interact. energy: -1.450 local terms energy: -120.969029 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -578.323816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380952 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -174.030 Base-Backbone interact. energy: 0.855 local terms energy: -204.823273 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -562.789242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080505 (E_RNA) where: Base-Base interactions energy: -373.669 where: short stacking energy: -172.636 Base-Backbone interact. energy: -1.139 local terms energy: -188.272193 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -50.681 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -546.198590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306471 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.147 local terms energy: -188.588082 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -52.264 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -517.402821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402821 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.567 local terms energy: -173.322670 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -491.474847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.474847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.512572 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.309 local terms energy: -177.403553 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -335.612564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.746037 (E_RNA) where: Base-Base interactions energy: -196.529 where: short stacking energy: -103.993 Base-Backbone interact. energy: -1.088 local terms energy: -138.129121 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -350.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478442 (E_RNA) where: Base-Base interactions energy: -205.015 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.257 local terms energy: -145.206691 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -266.812052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.812052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.812052 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -61.185 Base-Backbone interact. energy: 0.349 local terms energy: -123.852466 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -2.650 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -271.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.712927 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -76.706 Base-Backbone interact. energy: 1.319 local terms energy: -125.716938 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -237.454554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.524221 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.331 local terms energy: -102.759711 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -583.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956391 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.240 local terms energy: -200.494996 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -54.002 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -562.804097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897124 (E_RNA) where: Base-Base interactions energy: -361.208 where: short stacking energy: -181.062 Base-Backbone interact. energy: -0.133 local terms energy: -201.556743 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -552.204975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551886 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -167.887 Base-Backbone interact. energy: 1.838 local terms energy: -180.722348 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -54.127 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -530.858891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.951724 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.170 local terms energy: -175.479406 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.547 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -495.135053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.135053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143938 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.060 local terms energy: -170.095133 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -388.720500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.720500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872195 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.231 local terms energy: -140.787451 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -24.027 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -313.637441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.651681 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.442 local terms energy: -138.535278 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -289.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.740592 (E_RNA) where: Base-Base interactions energy: -161.326 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.505 local terms energy: -127.909876 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -9.784 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -277.032087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.032087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197984 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.399 local terms energy: -119.381631 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -258.109969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.109969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.168738 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.475 local terms energy: -114.747525 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -3.974 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -570.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705745 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.078 local terms energy: -198.685867 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -59.363 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -568.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188399 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -165.438 Base-Backbone interact. energy: -1.384 local terms energy: -184.246527 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -43.927 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: 460 Temperature: 1.000000 Total energy: -549.624418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877852 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.265 local terms energy: -186.594647 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -52.120 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -523.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813127 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.083 local terms energy: -178.822144 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -52.524 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -447.391230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.391230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.395364 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -138.928 Base-Backbone interact. energy: 3.170 local terms energy: -155.959264 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -458.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.803445 (E_RNA) where: Base-Base interactions energy: -293.554 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.308 local terms energy: -164.941027 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.572 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -320.380939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.449104 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.182 local terms energy: -120.499648 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -292.376424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.376424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985485 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.365 local terms energy: -126.880400 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -17.550 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -259.131548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185421 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.353 local terms energy: -120.760197 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -262.535085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.535085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.601761 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.304 local terms energy: -109.575284 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -15.847 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -560.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035838 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.502 local terms energy: -180.922287 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643452 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.587 local terms energy: -183.919114 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.842 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -539.610027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721455 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.279 local terms energy: -183.372276 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.300 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -509.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.233132 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -142.563 Base-Backbone interact. energy: -1.186 local terms energy: -178.777667 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -455.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766457 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.298 local terms energy: -158.859669 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -459.043758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.043758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.102725 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.374 local terms energy: -153.378550 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.802 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -298.077651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.077651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.248482 (E_RNA) where: Base-Base interactions energy: -159.170 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.779 local terms energy: -138.299140 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -289.735127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790555 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.109 local terms energy: -125.968781 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -273.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.849064 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -70.315 Base-Backbone interact. energy: -0.451 local terms energy: -124.017583 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -13.914 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -289.689655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888236 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -79.646 Base-Backbone interact. energy: 1.014 local terms energy: -143.211055 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -586.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097071 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -177.342 Base-Backbone interact. energy: -1.120 local terms energy: -191.889498 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -559.516282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705119 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.769 local terms energy: -198.031043 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -52.598 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: 462 Temperature: 1.000000 Total energy: -533.683960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818585 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.184 local terms energy: -193.322591 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.599 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: 462 Temperature: 1.050000 Total energy: -489.216615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302952 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.189 local terms energy: -163.293345 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -446.392522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.440740 (E_RNA) where: Base-Base interactions energy: -291.232 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.357 local terms energy: -154.851795 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -439.466299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.490322 (E_RNA) where: Base-Base interactions energy: -273.022 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.370 local terms energy: -166.098902 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -349.805601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.805601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865728 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -95.293 Base-Backbone interact. energy: -1.443 local terms energy: -154.903409 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -287.802483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.818623 (E_RNA) where: Base-Base interactions energy: -160.728 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.586 local terms energy: -126.504583 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -303.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.204619 (E_RNA) where: Base-Base interactions energy: -172.230 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.522 local terms energy: -130.453038 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.462 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: 462 Temperature: 1.350000 Total energy: -242.250292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.250292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.262216 (E_RNA) where: Base-Base interactions energy: -127.636 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.598 local terms energy: -114.028188 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -13.882 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -580.035529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086853 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.733 local terms energy: -195.572158 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -55.961 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -540.603618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628425 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.126 local terms energy: -169.218902 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -533.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.555896 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.894 local terms energy: -186.344516 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -483.177834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205142 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.285 local terms energy: -164.624921 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -467.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533753 (E_RNA) where: Base-Base interactions energy: -318.355 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.313 local terms energy: -148.865635 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -31.629 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -454.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261062 (E_RNA) where: Base-Base interactions energy: -289.526 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.152 local terms energy: -164.583027 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -306.107815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.107815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.374408 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -85.363 Base-Backbone interact. energy: -1.038 local terms energy: -125.415751 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -19.767 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: 463 Temperature: 1.250000 Total energy: -302.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153216 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -88.209 Base-Backbone interact. energy: -1.351 local terms energy: -115.833168 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.354 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -253.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.204964 (E_RNA) where: Base-Base interactions energy: -139.567 where: short stacking energy: -69.587 Base-Backbone interact. energy: 2.575 local terms energy: -117.213066 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -4.647 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: 463 Temperature: 1.350000 Total energy: -243.593968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.593968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.626068 (E_RNA) where: Base-Base interactions energy: -139.697 where: short stacking energy: -66.437 Base-Backbone interact. energy: -0.989 local terms energy: -102.939728 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -10.307 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -587.338443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388565 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.031 local terms energy: -196.614620 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -569.025178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.025178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025178 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.270 local terms energy: -188.681429 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -550.264736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.325405 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.669 local terms energy: -187.166335 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -57.252 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -506.182532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.274271 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.301 local terms energy: -171.346796 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -46.068 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -468.797764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.905753 (E_RNA) where: Base-Base interactions energy: -316.219 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.363 local terms energy: -152.323542 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -425.075034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.090901 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -119.832 Base-Backbone interact. energy: 0.706 local terms energy: -160.765580 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -309.590211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.697525 (E_RNA) where: Base-Base interactions energy: -183.442 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.710 local terms energy: -125.545425 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -15.196 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -274.378938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378938 (E_RNA) where: Base-Base interactions energy: -153.554 where: short stacking energy: -66.302 Base-Backbone interact. energy: -1.168 local terms energy: -119.657106 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -5.832 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -251.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.482285 (E_RNA) where: Base-Base interactions energy: -151.764 where: short stacking energy: -72.896 Base-Backbone interact. energy: -1.169 local terms energy: -98.549454 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -244.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.150102 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -71.130 Base-Backbone interact. energy: 5.914 local terms energy: -107.308869 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -583.258028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282453 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.370 local terms energy: -200.591130 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -56.974 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -542.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136690 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.666 local terms energy: -187.703752 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -542.409423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504160 (E_RNA) where: Base-Base interactions energy: -358.424 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.455 local terms energy: -183.624882 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -507.154805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.154805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154805 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.396 local terms energy: -177.960860 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -482.674063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.674063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.713383 (E_RNA) where: Base-Base interactions energy: -305.617 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.858 local terms energy: -176.237790 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -404.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.081815 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.512 local terms energy: -144.065251 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -303.397537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.610523 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.523 local terms energy: -135.648077 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -19.061 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -286.923191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.996230 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -78.719 Base-Backbone interact. energy: 0.170 local terms energy: -124.327441 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -270.989896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.989896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.453888 (E_RNA) where: Base-Base interactions energy: -142.700 where: short stacking energy: -80.327 Base-Backbone interact. energy: -1.152 local terms energy: -127.601749 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -253.187974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.187974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235038 (E_RNA) where: Base-Base interactions energy: -133.113 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.236 local terms energy: -119.886073 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -10.554 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -582.403943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548885 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -184.493 Base-Backbone interact. energy: -0.163 local terms energy: -212.801722 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -557.278083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305857 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.358 local terms energy: -193.534853 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -54.055 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -548.648456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.701010 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.350 local terms energy: -188.659616 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -484.890124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901626 (E_RNA) where: Base-Base interactions energy: -311.918 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.020 local terms energy: -172.963210 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -40.651 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: 466 Temperature: 1.100000 Total energy: -491.669346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776042 (E_RNA) where: Base-Base interactions energy: -314.764 where: short stacking energy: -137.460 Base-Backbone interact. energy: 0.042 local terms energy: -177.053832 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -43.265 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: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -415.720138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.720138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.723716 (E_RNA) where: Base-Base interactions energy: -259.681 where: short stacking energy: -110.168 Base-Backbone interact. energy: -1.253 local terms energy: -154.789418 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -306.364092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.364092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.387781 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.398 local terms energy: -132.052992 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -319.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209031 (E_RNA) where: Base-Base interactions energy: -201.972 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.673 local terms energy: -116.563470 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -253.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.029215 (E_RNA) where: Base-Base interactions energy: -125.884 where: short stacking energy: -55.515 Base-Backbone interact. energy: -1.255 local terms energy: -126.890284 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -9.700 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -261.432351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.432351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486161 (E_RNA) where: Base-Base interactions energy: -141.276 where: short stacking energy: -62.542 Base-Backbone interact. energy: 1.195 local terms energy: -121.405055 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -5.482 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -585.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231395 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.142 local terms energy: -203.564077 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -571.816835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883896 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -168.821 Base-Backbone interact. energy: 1.164 local terms energy: -193.223747 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -551.573173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763582 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.712 local terms energy: -197.597076 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -500.790329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830947 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.407 local terms energy: -170.612469 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -41.809 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -483.921659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.921659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101895 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -125.394 Base-Backbone interact. energy: 0.447 local terms energy: -173.104422 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -36.676 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -447.319467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.481138 (E_RNA) where: Base-Base interactions energy: -289.742 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.016 local terms energy: -157.723508 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -36.792 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -267.441107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.628336 (E_RNA) where: Base-Base interactions energy: -144.058 where: short stacking energy: -82.701 Base-Backbone interact. energy: -1.179 local terms energy: -122.392125 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -11.394 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -273.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.463243 (E_RNA) where: Base-Base interactions energy: -148.201 where: short stacking energy: -76.134 Base-Backbone interact. energy: 0.225 local terms energy: -125.486590 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -23.007 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -256.753344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.753344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.896810 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.360 local terms energy: -118.498996 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -270.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.881613 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.466 local terms energy: -119.811747 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -8.895 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -576.042547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.042547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.126671 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.795 local terms energy: -198.540366 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -62.777 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: 468 Temperature: 0.950000 Total energy: -567.631746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864920 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.325 local terms energy: -185.995936 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -55.801 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -511.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.759903 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -136.885 Base-Backbone interact. energy: 0.057 local terms energy: -172.812544 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -525.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573913 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.105 local terms energy: -183.056896 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -470.018732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.018732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.082511 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.604 local terms energy: -142.226870 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -35.842 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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -479.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.090224 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -126.622 Base-Backbone interact. energy: 2.483 local terms energy: -167.623851 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -299.752596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.752596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.870048 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -87.473 Base-Backbone interact. energy: -1.289 local terms energy: -143.935603 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.512 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -299.600189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.600189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601129 (E_RNA) where: Base-Base interactions energy: -160.462 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.789 local terms energy: -138.349943 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -254.839645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.953646 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.611 local terms energy: -101.924728 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -260.932693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.932693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.955199 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -71.072 Base-Backbone interact. energy: -1.038 local terms energy: -110.050200 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -573.967808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122643 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.125 local terms energy: -202.264587 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -54.864 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -573.446132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543952 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -165.110 Base-Backbone interact. energy: 0.127 local terms energy: -197.575548 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -54.506 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -514.950393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994487 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.329 local terms energy: -179.268881 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -524.107483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.322613 (E_RNA) where: Base-Base interactions energy: -341.543 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.237 local terms energy: -182.542586 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.239 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -472.914351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.090294 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.570 local terms energy: -152.175907 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -455.803998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874699 (E_RNA) where: Base-Base interactions energy: -289.892 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.794 local terms energy: -165.188373 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -39.132 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -298.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938798 (E_RNA) where: Base-Base interactions energy: -175.719 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.935 local terms energy: -122.284054 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -297.587637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587637 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.413 local terms energy: -133.916110 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -26.012 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -245.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.497619 (E_RNA) where: Base-Base interactions energy: -130.995 where: short stacking energy: -63.597 Base-Backbone interact. energy: -1.164 local terms energy: -113.338473 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -4.190 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -255.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.204989 (E_RNA) where: Base-Base interactions energy: -138.729 where: short stacking energy: -72.832 Base-Backbone interact. energy: 1.417 local terms energy: -117.892906 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -587.815980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827587 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -178.312 Base-Backbone interact. energy: -0.085 local terms energy: -198.504499 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -551.939722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009827 (E_RNA) where: Base-Base interactions energy: -359.602 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.371 local terms energy: -192.036773 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -534.925287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.016132 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.805 local terms energy: -179.432518 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -40.277 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -497.747930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896356 (E_RNA) where: Base-Base interactions energy: -324.202 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.782 local terms energy: -172.912522 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -38.575 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: 470 Temperature: 1.100000 Total energy: -406.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.520562 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.845 local terms energy: -156.624185 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -432.750810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.750810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.839821 (E_RNA) where: Base-Base interactions energy: -277.032 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.579 local terms energy: -155.228164 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.297 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -285.818576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.872623 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -101.576 Base-Backbone interact. energy: -1.100 local terms energy: -114.807034 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -298.146078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.146078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.366664 (E_RNA) where: Base-Base interactions energy: -160.584 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.790 local terms energy: -136.992903 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -13.166 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -291.856481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.856481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.916159 (E_RNA) where: Base-Base interactions energy: -177.646 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.497 local terms energy: -113.773111 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -237.225934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.225934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.226145 (E_RNA) where: Base-Base interactions energy: -125.225 where: short stacking energy: -65.681 Base-Backbone interact. energy: -1.827 local terms energy: -110.174930 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -579.751885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862355 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.234 local terms energy: -188.842263 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.544 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -553.150580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173295 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -158.892 Base-Backbone interact. energy: 1.108 local terms energy: -191.582220 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -548.092623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092623 (E_RNA) where: Base-Base interactions energy: -358.126 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.382 local terms energy: -189.584618 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -520.854757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.854757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.906383 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.464 local terms energy: -174.599584 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -389.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724260 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -123.448 Base-Backbone interact. energy: 1.309 local terms energy: -158.277385 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -415.075767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.253247 (E_RNA) where: Base-Base interactions energy: -273.315 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.353 local terms energy: -141.584579 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -311.604663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.604663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.735675 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.205 local terms energy: -133.153287 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -301.342736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.342736 (E_RNA) where: Base-Base interactions energy: -173.569 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.120 local terms energy: -127.653337 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -12.797 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -312.500692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.500692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609395 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.755 local terms energy: -107.439205 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -257.870085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.870085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.870085 (E_RNA) where: Base-Base interactions energy: -150.398 where: short stacking energy: -66.638 Base-Backbone interact. energy: 2.764 local terms energy: -110.235733 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -583.096985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143719 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.180 local terms energy: -194.292497 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -553.286930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314222 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -159.806 Base-Backbone interact. energy: -1.252 local terms energy: -187.725561 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -548.708141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.708141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810491 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -164.409 Base-Backbone interact. energy: 0.864 local terms energy: -193.938766 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -490.723037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.723037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952577 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -137.215 Base-Backbone interact. energy: 0.003 local terms energy: -175.275779 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -443.537589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612003 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.294 local terms energy: -167.972286 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -392.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967684 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.878 local terms energy: -162.579376 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -328.671030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.671030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.712250 (E_RNA) where: Base-Base interactions energy: -184.036 where: short stacking energy: -95.129 Base-Backbone interact. energy: 0.488 local terms energy: -145.164678 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -19.666 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -300.449923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.449923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.660789 (E_RNA) where: Base-Base interactions energy: -170.656 where: short stacking energy: -86.888 Base-Backbone interact. energy: -0.262 local terms energy: -129.743352 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -286.139420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.160126 (E_RNA) where: Base-Base interactions energy: -171.479 where: short stacking energy: -72.020 Base-Backbone interact. energy: 1.520 local terms energy: -116.201220 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -281.099758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.228062 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -74.593 Base-Backbone interact. energy: -0.462 local terms energy: -136.139461 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -11.376 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -576.636323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636323 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.530 local terms energy: -189.535375 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -569.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629013 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -161.049 Base-Backbone interact. energy: 0.556 local terms energy: -189.945482 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -46.235 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -547.808551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808551 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.008 local terms energy: -180.480843 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -509.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.384940 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.109 local terms energy: -176.560663 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -42.714 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -459.343801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.343801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399288 (E_RNA) where: Base-Base interactions energy: -296.925 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.690 local terms energy: -161.783838 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -34.705 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -370.311922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.349004 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -103.040 Base-Backbone interact. energy: 0.535 local terms energy: -149.913179 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -296.922042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.922042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.009913 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.526 local terms energy: -139.853275 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -274.029272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.050432 (E_RNA) where: Base-Base interactions energy: -154.241 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.249 local terms energy: -119.561013 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -276.660007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.660007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.709469 (E_RNA) where: Base-Base interactions energy: -147.103 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.300 local terms energy: -129.306365 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -284.512920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.512920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.733353 (E_RNA) where: Base-Base interactions energy: -158.109 where: short stacking energy: -85.557 Base-Backbone interact. energy: -1.039 local terms energy: -125.584814 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -11.277 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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -577.039617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045021 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -183.120 Base-Backbone interact. energy: 0.201 local terms energy: -199.177957 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -566.388502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402055 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.844 local terms energy: -181.137486 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -551.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078696 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.682 local terms energy: -187.449848 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -540.595673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729808 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.016 local terms energy: -184.362911 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -51.912 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -466.041040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.041040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180625 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -141.267 Base-Backbone interact. energy: 0.969 local terms energy: -157.016645 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -36.388 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -381.256390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408186 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -113.730 Base-Backbone interact. energy: 0.552 local terms energy: -158.485199 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -26.192 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -289.111003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284737 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.496 local terms energy: -123.949584 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -13.016 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -266.186058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.186058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.478001 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -67.800 Base-Backbone interact. energy: 3.275 local terms energy: -131.152866 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -296.534441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.534441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.912422 (E_RNA) where: Base-Base interactions energy: -184.765 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.085 local terms energy: -112.061763 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -15.693 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -266.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.621422 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.189 local terms energy: -115.290932 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -561.746062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927339 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.364 local terms energy: -197.953537 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -566.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920269 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -170.700 Base-Backbone interact. energy: 0.865 local terms energy: -186.332932 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -526.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445100 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.179 local terms energy: -176.010141 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.631 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -530.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873294 (E_RNA) where: Base-Base interactions energy: -345.473 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.887 local terms energy: -186.286880 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.712 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -471.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158816 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.545 local terms energy: -158.556823 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -388.538154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.538154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.538154 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.291 local terms energy: -159.781716 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -311.733877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.013592 (E_RNA) where: Base-Base interactions energy: -170.928 where: short stacking energy: -86.563 Base-Backbone interact. energy: 1.363 local terms energy: -142.448665 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -20.394 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -287.935589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.139423 (E_RNA) where: Base-Base interactions energy: -157.678 where: short stacking energy: -79.994 Base-Backbone interact. energy: -1.168 local terms energy: -129.293416 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -269.046188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.046188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.152353 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.304 local terms energy: -120.530522 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -235.514779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.514779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686340 (E_RNA) where: Base-Base interactions energy: -128.788 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.475 local terms energy: -106.423767 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -6.062 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -576.373166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.603204 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -173.217 Base-Backbone interact. energy: 0.762 local terms energy: -199.743422 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -52.343 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -567.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089152 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -161.816 Base-Backbone interact. energy: 0.387 local terms energy: -191.630617 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -547.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449753 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -167.749 Base-Backbone interact. energy: 0.205 local terms energy: -189.664404 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -505.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861864 (E_RNA) where: Base-Base interactions energy: -329.489 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.811 local terms energy: -175.561917 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -47.048 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: 476 Temperature: 1.100000 Total energy: -465.095033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.262864 (E_RNA) where: Base-Base interactions energy: -290.655 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.010 local terms energy: -174.618328 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -382.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.217513 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -118.451 Base-Backbone interact. energy: -0.248 local terms energy: -148.267128 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -301.628388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.628388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.735458 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.923 local terms energy: -126.227420 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -18.906 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -263.453189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.453189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.798626 (E_RNA) where: Base-Base interactions energy: -140.363 where: short stacking energy: -73.229 Base-Backbone interact. energy: 0.031 local terms energy: -123.466824 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -15.462 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -269.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.983167 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -82.202 Base-Backbone interact. energy: 2.985 local terms energy: -126.202404 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -236.322804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600927 (E_RNA) where: Base-Base interactions energy: -119.925 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.431 local terms energy: -116.245345 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -565.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897350 (E_RNA) where: Base-Base interactions energy: -366.735 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.490 local terms energy: -198.672540 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -560.901692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211500 (E_RNA) where: Base-Base interactions energy: -366.724 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.057 local terms energy: -194.431016 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.131 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: 477 Temperature: 1.000000 Total energy: -556.263304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288643 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -150.786 Base-Backbone interact. energy: 0.693 local terms energy: -196.467501 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -537.241658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309950 (E_RNA) where: Base-Base interactions energy: -351.029 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.763 local terms energy: -185.517835 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -463.684756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.684756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.112865 (E_RNA) where: Base-Base interactions energy: -306.410 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.684 local terms energy: -157.019102 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -387.023425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.023425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.076242 (E_RNA) where: Base-Base interactions energy: -242.096 where: short stacking energy: -108.676 Base-Backbone interact. energy: -1.263 local terms energy: -143.716853 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.009 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -297.214059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.214059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.282809 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.478 local terms energy: -126.890234 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -272.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524927 (E_RNA) where: Base-Base interactions energy: -132.166 where: short stacking energy: -75.770 Base-Backbone interact. energy: 0.970 local terms energy: -141.329419 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -274.015403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.015403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.034047 (E_RNA) where: Base-Base interactions energy: -148.132 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.358 local terms energy: -125.544292 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -247.169642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.169642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.189670 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -58.511 Base-Backbone interact. energy: -0.633 local terms energy: -103.806194 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -570.790261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854731 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.137 local terms energy: -199.200577 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -538.014215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071402 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.510 local terms energy: -178.588772 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -527.446356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537107 (E_RNA) where: Base-Base interactions energy: -345.723 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.582 local terms energy: -182.396056 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -50.450 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -542.385416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386844 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.583 local terms energy: -171.566115 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -449.941729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.941729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.982660 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.305 local terms energy: -155.940702 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.511 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -390.968480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160461 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.388 local terms energy: -160.781351 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -300.371295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.371295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.624036 (E_RNA) where: Base-Base interactions energy: -162.093 where: short stacking energy: -91.910 Base-Backbone interact. energy: -0.333 local terms energy: -138.198647 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -17.601 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -292.743574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.870757 (E_RNA) where: Base-Base interactions energy: -158.713 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.361 local terms energy: -133.797125 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -242.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.337557 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -64.626 Base-Backbone interact. energy: 1.013 local terms energy: -107.759838 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -250.883390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.883390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059736 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -72.903 Base-Backbone interact. energy: 0.698 local terms energy: -120.102015 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -10.451 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -572.138729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322280 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.805 local terms energy: -203.673241 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -56.666 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -566.115476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115476 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -174.567 Base-Backbone interact. energy: 0.754 local terms energy: -188.053921 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -538.192991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255603 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.292 local terms energy: -192.071427 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -538.468956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519104 (E_RNA) where: Base-Base interactions energy: -353.676 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.068 local terms energy: -184.774754 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -493.950239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994720 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.282 local terms energy: -159.070632 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -374.750166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796813 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -93.761 Base-Backbone interact. energy: -1.068 local terms energy: -141.662534 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -290.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.722947 (E_RNA) where: Base-Base interactions energy: -163.149 where: short stacking energy: -85.943 Base-Backbone interact. energy: -1.190 local terms energy: -126.383552 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -266.026418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.134327 (E_RNA) where: Base-Base interactions energy: -143.271 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.401 local terms energy: -122.463061 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -1.694 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -254.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770572 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.623 local terms energy: -114.659380 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -274.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.031030 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.473 local terms energy: -122.466111 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -16.163 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -582.883588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930585 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.050 local terms energy: -206.238995 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -60.577 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -558.456995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493402 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.058 local terms energy: -192.017453 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -542.954825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148754 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -152.620 Base-Backbone interact. energy: -1.200 local terms energy: -177.495784 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -540.497649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.497649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560477 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -167.076 Base-Backbone interact. energy: 0.041 local terms energy: -182.796095 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -52.905 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -510.603638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.726403 (E_RNA) where: Base-Base interactions energy: -329.871 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.475 local terms energy: -180.380421 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -47.447 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -377.621068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.621068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917021 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.259 local terms energy: -154.879768 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -278.256748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.256748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299317 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.351 local terms energy: -118.817700 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -277.263451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.263451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.459664 (E_RNA) where: Base-Base interactions energy: -159.296 where: short stacking energy: -63.940 Base-Backbone interact. energy: -1.062 local terms energy: -117.102109 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -290.076487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.104723 (E_RNA) where: Base-Base interactions energy: -166.677 where: short stacking energy: -84.372 Base-Backbone interact. energy: 0.746 local terms energy: -124.173976 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -256.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.353071 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -87.869 Base-Backbone interact. energy: 0.650 local terms energy: -112.336140 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -564.231912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286138 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.199 local terms energy: -197.098526 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -551.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.334404 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.146 local terms energy: -191.379082 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -525.441803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468172 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.972 local terms energy: -168.351203 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -527.042329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357569 (E_RNA) where: Base-Base interactions energy: -331.390 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.772 local terms energy: -195.195636 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -455.934600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.216635 (E_RNA) where: Base-Base interactions energy: -293.211 where: short stacking energy: -126.042 Base-Backbone interact. energy: -0.153 local terms energy: -162.852885 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -390.625369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660549 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -116.967 Base-Backbone interact. energy: -1.240 local terms energy: -144.177780 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -288.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.484155 (E_RNA) where: Base-Base interactions energy: -152.779 where: short stacking energy: -86.630 Base-Backbone interact. energy: 0.017 local terms energy: -136.722213 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -293.656090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.784566 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.918 local terms energy: -137.912026 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -243.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.623356 (E_RNA) where: Base-Base interactions energy: -140.155 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.713 local terms energy: -102.755876 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -2.318 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -264.612871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.612871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.612871 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.358 local terms energy: -108.476901 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -572.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383864 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.211 local terms energy: -197.268115 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -562.996496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034803 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.123 local terms energy: -191.390379 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -56.034 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -522.608508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608508 (E_RNA) where: Base-Base interactions energy: -354.563 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.546 local terms energy: -167.498891 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -530.037649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157382 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.229 local terms energy: -180.611822 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -503.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.528323 (E_RNA) where: Base-Base interactions energy: -319.697 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.072 local terms energy: -183.758970 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -412.994252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.994252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.030402 (E_RNA) where: Base-Base interactions energy: -241.542 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.706 local terms energy: -170.782363 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -284.739856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.739856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.271652 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.331 local terms energy: -109.617822 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -13.730 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -275.944905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.944905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083081 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -75.530 Base-Backbone interact. energy: -1.895 local terms energy: -130.720462 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -283.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.095255 (E_RNA) where: Base-Base interactions energy: -164.749 where: short stacking energy: -81.427 Base-Backbone interact. energy: -0.287 local terms energy: -119.059213 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -252.796814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.927098 (E_RNA) where: Base-Base interactions energy: -138.862 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.441 local terms energy: -113.623759 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -8.627 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -565.409131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443091 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.975 local terms energy: -187.335881 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -562.030665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121255 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.413 local terms energy: -196.555377 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -53.643 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -539.124288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230248 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.186 local terms energy: -179.066026 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -46.101 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -525.487137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.487137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487137 (E_RNA) where: Base-Base interactions energy: -343.536 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.032 local terms energy: -181.919158 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -521.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618458 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.007 local terms energy: -181.795430 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -387.568378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.568378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.568378 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.159 local terms energy: -160.151748 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -293.897556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.897556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.043666 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.252 local terms energy: -134.723705 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -18.121 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -292.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.084252 (E_RNA) where: Base-Base interactions energy: -162.742 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.197 local terms energy: -130.144738 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -13.849 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -261.224987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.224987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.677703 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -58.476 Base-Backbone interact. energy: -0.508 local terms energy: -125.813489 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -246.247084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.247084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.403613 (E_RNA) where: Base-Base interactions energy: -129.551 where: short stacking energy: -64.375 Base-Backbone interact. energy: 0.180 local terms energy: -117.032527 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -11.857 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -585.832141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832141 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -179.523 Base-Backbone interact. energy: 0.414 local terms energy: -205.586739 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -551.604566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.661862 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -154.772 Base-Backbone interact. energy: -1.683 local terms energy: -184.192306 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -538.987178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988296 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.102 local terms energy: -175.297293 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -498.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352060 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.072 local terms energy: -168.606594 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -44.033 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -493.362822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572827 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.079 local terms energy: -182.635451 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -54.522 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -403.466642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.466642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.487974 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -126.465 Base-Backbone interact. energy: 1.943 local terms energy: -166.949765 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -323.094896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.227374 (E_RNA) where: Base-Base interactions energy: -182.170 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.274 local terms energy: -140.782773 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -28.798 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -274.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.690619 (E_RNA) where: Base-Base interactions energy: -155.410 where: short stacking energy: -76.321 Base-Backbone interact. energy: 0.473 local terms energy: -119.754514 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -9.851 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -264.865461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251768 (E_RNA) where: Base-Base interactions energy: -138.944 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.966 local terms energy: -125.341909 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -5.745 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -243.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.315698 (E_RNA) where: Base-Base interactions energy: -130.659 where: short stacking energy: -62.087 Base-Backbone interact. energy: 4.591 local terms energy: -117.247547 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: 0.008 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -582.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429480 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -186.743 Base-Backbone interact. energy: -0.050 local terms energy: -199.695813 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -556.537263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627345 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -171.918 Base-Backbone interact. energy: 0.509 local terms energy: -187.621105 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -56.831 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -543.648909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691454 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -154.400 Base-Backbone interact. energy: 0.098 local terms energy: -188.375920 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -515.296982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371831 (E_RNA) where: Base-Base interactions energy: -330.951 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.170 local terms energy: -184.251203 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -46.943 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -471.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.524753 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -132.735 Base-Backbone interact. energy: -3.442 local terms energy: -158.655905 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -395.459339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.459339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459339 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.178 local terms energy: -151.325964 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -322.232461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.232461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.255408 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.321 local terms energy: -137.132053 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -296.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.102997 (E_RNA) where: Base-Base interactions energy: -164.175 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.513 local terms energy: -132.415211 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -19.904 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -264.234923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.234923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.259377 (E_RNA) where: Base-Base interactions energy: -141.307 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.330 local terms energy: -122.622506 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -9.023 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -276.461196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.461196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.499725 (E_RNA) where: Base-Base interactions energy: -144.983 where: short stacking energy: -72.757 Base-Backbone interact. energy: -1.238 local terms energy: -130.279189 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -580.013418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135794 (E_RNA) where: Base-Base interactions energy: -381.029 where: short stacking energy: -184.661 Base-Backbone interact. energy: -0.074 local terms energy: -199.032206 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -56.473 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -562.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513102 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -172.475 Base-Backbone interact. energy: 0.743 local terms energy: -176.303969 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -543.800661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.800661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832315 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.031 local terms energy: -186.110424 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -530.856069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856069 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -152.317 Base-Backbone interact. energy: -1.510 local terms energy: -171.784965 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -457.405402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.405402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512170 (E_RNA) where: Base-Base interactions energy: -291.460 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.191 local terms energy: -165.861234 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -346.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369214 (E_RNA) where: Base-Base interactions energy: -210.299 where: short stacking energy: -97.494 Base-Backbone interact. energy: 1.104 local terms energy: -137.174982 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -343.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780865 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -103.345 Base-Backbone interact. energy: 0.349 local terms energy: -149.959592 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -28.396 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -250.655984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.765937 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -58.319 Base-Backbone interact. energy: -1.671 local terms energy: -130.339106 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -243.108853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.108853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242074 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -66.745 Base-Backbone interact. energy: -0.376 local terms energy: -111.249509 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -274.232127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.232127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.343314 (E_RNA) where: Base-Base interactions energy: -170.966 where: short stacking energy: -65.579 Base-Backbone interact. energy: 0.977 local terms energy: -104.355119 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -577.773669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780308 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -185.083 Base-Backbone interact. energy: -0.266 local terms energy: -197.212888 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -58.521 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: 487 Temperature: 0.950000 Total energy: -551.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640913 (E_RNA) where: Base-Base interactions energy: -363.366 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.465 local terms energy: -187.810550 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -539.328218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.328218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379417 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.232 local terms energy: -179.965481 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -508.609468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685864 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -152.744 Base-Backbone interact. energy: 1.029 local terms energy: -190.831998 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -478.434941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453948 (E_RNA) where: Base-Base interactions energy: -300.215 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.115 local terms energy: -178.124468 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -367.694185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.694185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.795793 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.678 local terms energy: -139.938689 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -327.091990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.091990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.235116 (E_RNA) where: Base-Base interactions energy: -188.641 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.593 local terms energy: -138.000296 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -313.387541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.826547 (E_RNA) where: Base-Base interactions energy: -194.970 where: short stacking energy: -97.835 Base-Backbone interact. energy: 0.704 local terms energy: -119.560375 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -15.761 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -276.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.376555 (E_RNA) where: Base-Base interactions energy: -140.866 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.104 local terms energy: -135.406817 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -279.655791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.655791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.733920 (E_RNA) where: Base-Base interactions energy: -175.312 where: short stacking energy: -67.047 Base-Backbone interact. energy: -0.483 local terms energy: -103.939143 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: 1.588 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -574.004465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178941 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.680 local terms energy: -201.181847 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -560.206765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461620 (E_RNA) where: Base-Base interactions energy: -367.025 where: short stacking energy: -173.218 Base-Backbone interact. energy: 0.731 local terms energy: -194.167414 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -54.697 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -535.949648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006493 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -168.161 Base-Backbone interact. energy: 4.536 local terms energy: -191.500583 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -504.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436181 (E_RNA) where: Base-Base interactions energy: -332.187 where: short stacking energy: -161.697 Base-Backbone interact. energy: 0.184 local terms energy: -172.433264 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -465.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203099 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.174 local terms energy: -172.213059 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -375.055508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131414 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.402 local terms energy: -132.758562 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -326.267326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.267326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328409 (E_RNA) where: Base-Base interactions energy: -209.262 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.828 local terms energy: -116.238351 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -313.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609056 (E_RNA) where: Base-Base interactions energy: -186.272 where: short stacking energy: -102.248 Base-Backbone interact. energy: 0.008 local terms energy: -127.344781 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -260.088322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.088322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.189120 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -71.797 Base-Backbone interact. energy: -1.131 local terms energy: -106.277819 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -235.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.973035 (E_RNA) where: Base-Base interactions energy: -124.738 where: short stacking energy: -62.278 Base-Backbone interact. energy: -1.068 local terms energy: -110.167556 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -8.227 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -558.695289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.695289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794628 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.720 local terms energy: -180.245264 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -44.589 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: 489 Temperature: 0.950000 Total energy: -558.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719001 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.254 local terms energy: -188.077099 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -52.249 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -544.475171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571475 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -159.346 Base-Backbone interact. energy: 0.990 local terms energy: -193.843218 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -51.848 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -495.148251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.253114 (E_RNA) where: Base-Base interactions energy: -333.322 where: short stacking energy: -160.402 Base-Backbone interact. energy: 1.131 local terms energy: -163.062222 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -513.544382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.558808 (E_RNA) where: Base-Base interactions energy: -335.288 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.393 local terms energy: -177.878417 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -334.259670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.259670 (E_RNA) where: Base-Base interactions energy: -189.462 where: short stacking energy: -103.735 Base-Backbone interact. energy: -1.866 local terms energy: -142.931427 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -380.551145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.551145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607439 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.230 local terms energy: -145.357106 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -31.617 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -311.214896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.214896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224337 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.079 local terms energy: -129.502316 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -251.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.968574 (E_RNA) where: Base-Base interactions energy: -121.320 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.454 local terms energy: -130.194522 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -6.700 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -237.158570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.158570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.230817 (E_RNA) where: Base-Base interactions energy: -136.991 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.733 local terms energy: -99.506899 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -3.104 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -569.638659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651460 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.221 local terms energy: -201.424798 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -529.167703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431273 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -144.151 Base-Backbone interact. energy: -1.077 local terms energy: -175.484940 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -36.698 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -545.523551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529181 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -163.338 Base-Backbone interact. energy: 3.399 local terms energy: -178.007764 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -484.738900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.738900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.767272 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -139.234 Base-Backbone interact. energy: -1.685 local terms energy: -168.410471 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -502.932253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032149 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.468 local terms energy: -175.117925 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.286 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: 490 Temperature: 1.150000 Total energy: -327.222714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282583 (E_RNA) where: Base-Base interactions energy: -188.982 where: short stacking energy: -95.486 Base-Backbone interact. energy: 1.833 local terms energy: -140.133324 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -383.663086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.663086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.671377 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.346 local terms energy: -158.136436 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -377.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.200070 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.462 local terms energy: -140.279494 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -254.841910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.841910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.945353 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.933 local terms energy: -116.230458 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -8.718 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -253.149964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.149964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.254684 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.335 local terms energy: -107.905915 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -6.455 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -574.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281357 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -178.020 Base-Backbone interact. energy: -0.338 local terms energy: -193.562728 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -549.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564454 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -148.298 Base-Backbone interact. energy: 1.325 local terms energy: -177.804061 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -534.786890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948417 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.163 local terms energy: -176.716769 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.723 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -486.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.262402 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -129.790 Base-Backbone interact. energy: -1.344 local terms energy: -162.336968 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -494.745072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.887422 (E_RNA) where: Base-Base interactions energy: -326.649 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.189 local terms energy: -168.049534 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.065 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -379.528160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.528160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594705 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.216 local terms energy: -150.450302 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -28.102 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -287.926137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.998869 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -86.809 Base-Backbone interact. energy: -1.597 local terms energy: -121.259287 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -366.532668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.532668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.650912 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -105.417 Base-Backbone interact. energy: 0.205 local terms energy: -137.599737 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -272.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.793999 (E_RNA) where: Base-Base interactions energy: -145.156 where: short stacking energy: -73.892 Base-Backbone interact. energy: 0.792 local terms energy: -128.430590 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -262.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.719584 (E_RNA) where: Base-Base interactions energy: -145.417 where: short stacking energy: -63.298 Base-Backbone interact. energy: -1.509 local terms energy: -115.794090 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -571.484696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524780 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -178.545 Base-Backbone interact. energy: -0.106 local terms energy: -193.101048 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -560.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148620 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.136 local terms energy: -191.390724 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -544.229135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386413 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.004 local terms energy: -188.795112 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -486.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108697 (E_RNA) where: Base-Base interactions energy: -318.220 where: short stacking energy: -142.552 Base-Backbone interact. energy: 0.580 local terms energy: -168.468861 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -494.212020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.212020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212020 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -157.739 Base-Backbone interact. energy: 0.199 local terms energy: -170.009140 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -360.811933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086630 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -99.850 Base-Backbone interact. energy: -1.805 local terms energy: -140.273021 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -379.858283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.858283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.917527 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.360 local terms energy: -146.844475 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -270.874767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874767 (E_RNA) where: Base-Base interactions energy: -147.712 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.614 local terms energy: -122.548760 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -11.343 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -273.621947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.621947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.648011 (E_RNA) where: Base-Base interactions energy: -152.782 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.411 local terms energy: -120.455148 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -259.998981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.998981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022847 (E_RNA) where: Base-Base interactions energy: -142.408 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.372 local terms energy: -117.242372 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -571.599364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820992 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.120 local terms energy: -197.132069 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -564.414940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425371 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -163.281 Base-Backbone interact. energy: 1.966 local terms energy: -206.447554 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -508.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706285 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -138.313 Base-Backbone interact. energy: 0.103 local terms energy: -188.027224 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -504.085238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.085238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116850 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.704 local terms energy: -182.366513 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -452.744779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.744779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790592 (E_RNA) where: Base-Base interactions energy: -285.442 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.109 local terms energy: -167.240066 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -39.281 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -405.745679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.745679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.840858 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -110.154 Base-Backbone interact. energy: -0.513 local terms energy: -152.500610 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -356.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068035 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.845 local terms energy: -141.820454 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -276.299588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.299588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.346127 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -73.631 Base-Backbone interact. energy: -0.445 local terms energy: -133.489175 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -338.747904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.747904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.759931 (E_RNA) where: Base-Base interactions energy: -197.998 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.220 local terms energy: -140.541916 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -18.341 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -263.109864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.109864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.115443 (E_RNA) where: Base-Base interactions energy: -145.795 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.382 local terms energy: -116.938869 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -568.500771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.500771 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -173.367 Base-Backbone interact. energy: 0.447 local terms energy: -198.965086 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -553.019953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086372 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.183 local terms energy: -191.954971 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -51.529 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -519.132907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180374 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.244 local terms energy: -176.912334 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.212 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -501.084622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178678 (E_RNA) where: Base-Base interactions energy: -327.049 where: short stacking energy: -133.280 Base-Backbone interact. energy: 0.586 local terms energy: -174.716340 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -476.837609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.909067 (E_RNA) where: Base-Base interactions energy: -306.341 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.619 local terms energy: -169.949564 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -383.093868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305585 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -114.796 Base-Backbone interact. energy: 1.649 local terms energy: -154.653893 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -31.477 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -357.854816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.854816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915676 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -110.187 Base-Backbone interact. energy: 1.308 local terms energy: -132.675909 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -303.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.102111 (E_RNA) where: Base-Base interactions energy: -187.176 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.262 local terms energy: -115.664818 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -7.425 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -345.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231184 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -87.012 Base-Backbone interact. energy: 0.314 local terms energy: -153.404183 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -265.351499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.351499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.484533 (E_RNA) where: Base-Base interactions energy: -151.357 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.257 local terms energy: -113.870037 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -565.164394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213416 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.179 local terms energy: -182.820924 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -46.787 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: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -557.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539297 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.103 local terms energy: -181.962127 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.377 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: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -532.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.883480 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.066 local terms energy: -184.082676 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -48.314 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -499.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941451 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.037 local terms energy: -164.404322 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -42.464 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -497.130968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.130968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.161388 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.350 local terms energy: -157.576820 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -391.298344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.494163 (E_RNA) where: Base-Base interactions energy: -230.202 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.837 local terms energy: -160.455368 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -360.175524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.335628 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.326 local terms energy: -145.773234 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -382.108701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.108701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129500 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.671 local terms energy: -148.298526 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -266.595119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.595119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613756 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -67.253 Base-Backbone interact. energy: -0.775 local terms energy: -120.352284 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -258.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.251669 (E_RNA) where: Base-Base interactions energy: -132.354 where: short stacking energy: -66.466 Base-Backbone interact. energy: 0.314 local terms energy: -126.210900 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -569.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662263 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.148 local terms energy: -195.732049 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -553.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680357 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.007 local terms energy: -184.505856 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -524.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673399 (E_RNA) where: Base-Base interactions energy: -348.030 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.286 local terms energy: -176.357453 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -529.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608197 (E_RNA) where: Base-Base interactions energy: -354.885 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.470 local terms energy: -174.253462 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -44.408 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -502.442859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.442859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538234 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.465 local terms energy: -169.715314 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -43.820 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: 496 Temperature: 1.150000 Total energy: -399.813621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.813621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.281942 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -119.454 Base-Backbone interact. energy: -0.258 local terms energy: -161.824861 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -31.549 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -361.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.008404 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.101 local terms energy: -138.355287 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -354.410763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.410763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.466488 (E_RNA) where: Base-Base interactions energy: -210.827 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.472 local terms energy: -143.168097 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -266.616988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.831595 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -92.419 Base-Backbone interact. energy: 0.231 local terms energy: -118.809961 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -18.710 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -231.693490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.865424 (E_RNA) where: Base-Base interactions energy: -129.381 where: short stacking energy: -67.909 Base-Backbone interact. energy: 1.229 local terms energy: -103.713399 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -0.635 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -568.879121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945388 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.174 local terms energy: -186.837980 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.080 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -563.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880991 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.034 local terms energy: -187.808956 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -45.818 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -518.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893635 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.454 local terms energy: -177.251987 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -516.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662170 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -159.448 Base-Backbone interact. energy: 1.527 local terms energy: -175.199122 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.996 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -514.894378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.894378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.897911 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.182 local terms energy: -176.622241 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -401.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996792 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.221 local terms energy: -159.299757 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -363.071845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.071845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.184398 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.514 local terms energy: -152.834041 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -319.184951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.184951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.276017 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -93.933 Base-Backbone interact. energy: 0.833 local terms energy: -123.247085 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -282.150107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.150107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.157769 (E_RNA) where: Base-Base interactions energy: -140.438 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.262 local terms energy: -141.457697 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -241.040017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.040017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.112794 (E_RNA) where: Base-Base interactions energy: -131.401 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.915 local terms energy: -108.796840 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -589.189134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189134 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.004 local terms energy: -208.120319 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -552.898093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898093 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.197 local terms energy: -187.960590 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -532.596121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650263 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -159.159 Base-Backbone interact. energy: 0.030 local terms energy: -186.762333 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -44.862 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -511.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694664 (E_RNA) where: Base-Base interactions energy: -322.420 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.187 local terms energy: -189.088090 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -467.803312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.803312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.888991 (E_RNA) where: Base-Base interactions energy: -299.143 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.665 local terms energy: -168.081037 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -45.732 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -393.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.059411 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.029 local terms energy: -163.035158 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -27.032 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -305.105466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.105466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.260635 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -91.538 Base-Backbone interact. energy: -1.436 local terms energy: -128.391600 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -17.843 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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -357.597153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.803921 (E_RNA) where: Base-Base interactions energy: -210.839 where: short stacking energy: -96.025 Base-Backbone interact. energy: 0.132 local terms energy: -147.096287 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -27.740 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -251.710457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.710457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.748937 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -62.891 Base-Backbone interact. energy: -2.166 local terms energy: -117.992825 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -5.623 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -261.712799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.712799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.800243 (E_RNA) where: Base-Base interactions energy: -140.106 where: short stacking energy: -70.359 Base-Backbone interact. energy: 0.150 local terms energy: -121.844325 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -579.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334386 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.192 local terms energy: -192.531760 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -54.191 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: 499 Temperature: 0.950000 Total energy: -543.022977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022977 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.103 local terms energy: -187.423257 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -545.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916799 (E_RNA) where: Base-Base interactions energy: -361.221 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.379 local terms energy: -184.316459 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -521.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.745297 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.131 local terms energy: -185.222883 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.586 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -485.531291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.531291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.665167 (E_RNA) where: Base-Base interactions energy: -316.448 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.533 local terms energy: -168.684162 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -46.893 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -377.577539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.577539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.813965 (E_RNA) where: Base-Base interactions energy: -242.975 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.818 local terms energy: -134.021382 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.626 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -307.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.390219 (E_RNA) where: Base-Base interactions energy: -172.968 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.256 local terms energy: -134.166617 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -12.879 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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -335.737067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.737067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908585 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -97.321 Base-Backbone interact. energy: -1.265 local terms energy: -134.114647 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -272.221397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.221397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.221397 (E_RNA) where: Base-Base interactions energy: -145.003 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.242 local terms energy: -126.975836 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -272.141525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.141525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.222670 (E_RNA) where: Base-Base interactions energy: -147.282 where: short stacking energy: -68.207 Base-Backbone interact. energy: -1.503 local terms energy: -123.437708 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -6.706 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: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -560.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427062 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -163.862 Base-Backbone interact. energy: 0.012 local terms energy: -190.486418 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -561.070456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226593 (E_RNA) where: Base-Base interactions energy: -354.029 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.082 local terms energy: -207.115322 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -59.575 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: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -551.633080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645306 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.029 local terms energy: -182.011792 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -521.329870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.353054 (E_RNA) where: Base-Base interactions energy: -344.548 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.311 local terms energy: -177.115818 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -484.834366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.020360 (E_RNA) where: Base-Base interactions energy: -322.090 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.114 local terms energy: -162.816326 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.139 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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -382.860494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.860494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.193224 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.140 local terms energy: -145.034674 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -29.982 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -399.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511534 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -118.120 Base-Backbone interact. energy: -1.113 local terms energy: -142.877996 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -287.495851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.495851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639996 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -72.690 Base-Backbone interact. energy: 1.359 local terms energy: -121.725640 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -289.238104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.679701 (E_RNA) where: Base-Base interactions energy: -167.975 where: short stacking energy: -71.670 Base-Backbone interact. energy: 0.518 local terms energy: -122.222834 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -11.491 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: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -265.802474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.802474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.902729 (E_RNA) where: Base-Base interactions energy: -164.421 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.018 local terms energy: -101.464229 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -11.104 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: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -570.639351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654422 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -179.771 Base-Backbone interact. energy: 0.085 local terms energy: -194.292101 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -58.168 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -558.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305743 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.075 local terms energy: -193.800576 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -554.483694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.483694 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.037 local terms energy: -192.413266 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -523.326291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.421665 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.008 local terms energy: -181.671184 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -459.224526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.224526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361835 (E_RNA) where: Base-Base interactions energy: -274.484 where: short stacking energy: -130.339 Base-Backbone interact. energy: 0.027 local terms energy: -184.904601 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -40.974 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -441.969065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036872 (E_RNA) where: Base-Base interactions energy: -283.316 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.870 local terms energy: -157.850495 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -360.477484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.604324 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -111.596 Base-Backbone interact. energy: 0.811 local terms energy: -131.798162 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -320.902026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.902026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.993469 (E_RNA) where: Base-Base interactions energy: -185.855 where: short stacking energy: -91.376 Base-Backbone interact. energy: 1.820 local terms energy: -136.958469 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -271.787049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.787049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.888133 (E_RNA) where: Base-Base interactions energy: -176.569 where: short stacking energy: -87.578 Base-Backbone interact. energy: -1.596 local terms energy: -93.722635 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -266.888979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.908715 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.624 local terms energy: -123.492328 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35355732 moves confirmed later: 40110167 all moves confirmed: 75465899 percent of confirmed moves: 9.433237 current total energy: -477.784741 recalc. total energy: -477.784741 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31764422 moves confirmed later: 35370116 all moves confirmed: 67134538 percent of confirmed moves: 8.391817 current total energy: -497.326341 recalc. total energy: -497.326341 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44931068 moves confirmed later: 52794837 all moves confirmed: 97725905 percent of confirmed moves: 12.215738 current total energy: -504.992089 recalc. total energy: -504.992089 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 48946011 moves confirmed later: 58231393 all moves confirmed: 107177404 percent of confirmed moves: 13.397175 current total energy: -440.049596 recalc. total energy: -440.049596 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 51376212 moves confirmed later: 61546184 all moves confirmed: 112922396 percent of confirmed moves: 14.115300 current total energy: -377.466410 recalc. total energy: -377.466410 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 40034176 moves confirmed later: 46349880 all moves confirmed: 86384056 percent of confirmed moves: 10.798007 current total energy: -365.024773 recalc. total energy: -365.024773 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 39210249 moves confirmed later: 45268311 all moves confirmed: 84478560 percent of confirmed moves: 10.559820 current total energy: -317.402466 recalc. total energy: -317.402466 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 52835601 moves confirmed later: 63443086 all moves confirmed: 116278687 percent of confirmed moves: 14.534836 current total energy: -246.770824 recalc. total energy: -246.770824 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 36032420 moves confirmed later: 40953156 all moves confirmed: 76985576 percent of confirmed moves: 9.623197 current total energy: -215.142418 recalc. total energy: -215.142418 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 46070808 moves confirmed later: 54448511 all moves confirmed: 100519319 percent of confirmed moves: 12.564915 current total energy: -200.531406 recalc. total energy: -200.531406 out arg RESULTS//1/HMGB1-72755432_01 Time of doing 8000000 iterations: 4620.587 seconds