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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-5389416c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5389416c/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 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: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 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: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (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: 3 Temperature: 1.050000 Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539456 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.005 local terms energy: -34.327659 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -6.542 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: 3 Temperature: 1.100000 Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080997 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.846 local terms energy: -35.656915 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (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: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.250000 Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667933 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.624 local terms energy: -32.085000 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -8.961 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715695 (E_RNA) where: Base-Base interactions energy: -54.250 where: short stacking energy: -22.586 Base-Backbone interact. energy: -1.085 local terms energy: -32.381232 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.408 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -4.450 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 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: 4 Temperature: 1.000000 Total energy: -100.797150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.797150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807530 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -24.466 Base-Backbone interact. energy: -1.738 local terms energy: -36.221936 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.258 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -96.102240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.102240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.219381 (E_RNA) where: Base-Base interactions energy: -62.023 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.036 local terms energy: -34.160366 where: bonds (distance) C4'-P energy: -5.432 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -7.538 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351240 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.013 local terms energy: -29.805887 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -8.256 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525423 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.359 local terms energy: -33.011619 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -6.287 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: 4 Temperature: 1.250000 Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023963 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.173 local terms energy: -30.886695 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -4.990 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.971 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: 4 Temperature: 1.300000 Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417406 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.137 local terms energy: -34.436138 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.268 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749475 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.104 local terms energy: -28.546585 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.725 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -107.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881557 (E_RNA) where: Base-Base interactions energy: -70.612 where: short stacking energy: -30.713 Base-Backbone interact. energy: -1.154 local terms energy: -36.115541 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -7.429 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -88.658888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.816298 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.002 local terms energy: -29.367866 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -4.477 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399569 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.915 local terms energy: -36.394526 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.627 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874242 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.747 local terms energy: -32.514234 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -9.715 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.210570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459353 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.432 local terms energy: -35.846663 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.721985 (E_RNA) where: Base-Base interactions energy: -64.261 where: short stacking energy: -25.119 Base-Backbone interact. energy: -0.000 local terms energy: -31.461152 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -5.497 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: 5 Temperature: 1.350000 Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724580 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.277 local terms energy: -25.717234 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -5.463 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -111.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136085 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -29.409 Base-Backbone interact. energy: -1.305 local terms energy: -38.792257 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 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: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.863764 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.317 local terms energy: -34.300542 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.925 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -93.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295668 (E_RNA) where: Base-Base interactions energy: -62.300 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.197 local terms energy: -30.798631 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -4.037 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418428 (E_RNA) where: Base-Base interactions energy: -64.100 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.435 local terms energy: -37.883494 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -6.556 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -79.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.988348 (E_RNA) where: Base-Base interactions energy: -58.086 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.344 local terms energy: -21.558892 where: bonds (distance) C4'-P energy: -2.662 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -1.028 tors. eta vs tors. theta energy: -5.053 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -90.631453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.631453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.882942 (E_RNA) where: Base-Base interactions energy: -61.550 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.038 local terms energy: -29.294503 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -5.311 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -112.805865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.805865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833030 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -29.334 Base-Backbone interact. energy: -1.691 local terms energy: -40.426638 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -9.390 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: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 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: 7 Temperature: 1.050000 Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.558083 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.782 local terms energy: -30.833228 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.778077 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.023 local terms energy: -38.468082 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -8.576 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -101.524041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.524041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.804625 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.695 local terms energy: -35.307880 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -94.915076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.915076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076595 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.104 local terms energy: -30.939997 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -1.086 tors. eta vs tors. theta energy: -6.717 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685213 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.048 local terms energy: -32.469648 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -94.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296047 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.508 local terms energy: -30.151888 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -4.616 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.641 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: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 0.950000 Total energy: -104.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416860 (E_RNA) where: Base-Base interactions energy: -67.571 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.452 local terms energy: -36.393652 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614855 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -29.991 Base-Backbone interact. energy: -1.441 local terms energy: -37.793075 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: -0.000 (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: 8 Temperature: 1.050000 Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486587 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.686 local terms energy: -36.414522 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -105.361260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361260 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -25.686 Base-Backbone interact. energy: -0.480 local terms energy: -39.187841 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -8.515 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700566 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.087 local terms energy: -33.398795 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.115 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: 8 Temperature: 1.200000 Total energy: -94.703643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.703643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.703643 (E_RNA) where: Base-Base interactions energy: -64.792 where: short stacking energy: -24.201 Base-Backbone interact. energy: -0.048 local terms energy: -29.864152 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -3.267 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: -0.000 (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: 8 Temperature: 1.250000 Total energy: -94.293303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349014 (E_RNA) where: Base-Base interactions energy: -59.694 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.086 local terms energy: -34.568684 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -5.536 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -82.308971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.325282 (E_RNA) where: Base-Base interactions energy: -55.346 where: short stacking energy: -19.025 Base-Backbone interact. energy: 1.461 local terms energy: -28.440209 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -0.933 tors. eta vs tors. theta energy: -4.030 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -92.880456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.013358 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.399 local terms energy: -35.695117 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -8.022 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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -106.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762082 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.004 local terms energy: -37.322540 where: bonds (distance) C4'-P energy: -6.962 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: -0.000 (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: 9 Temperature: 1.000000 Total energy: -105.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401263 (E_RNA) where: Base-Base interactions energy: -70.908 where: short stacking energy: -28.848 Base-Backbone interact. energy: -1.068 local terms energy: -33.425284 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -5.575 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -7.338 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -98.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.529963 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.074 local terms energy: -35.937921 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.506 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: 9 Temperature: 1.100000 Total energy: -98.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085989 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.659 local terms energy: -33.157728 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.464 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: 9 Temperature: 1.150000 Total energy: -101.681771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.681771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.706745 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.304 local terms energy: -36.810791 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -8.898 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -99.030140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.030140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.276443 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -26.325 Base-Backbone interact. energy: -0.342 local terms energy: -34.577748 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.209 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -91.711522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.711522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.828743 (E_RNA) where: Base-Base interactions energy: -57.291 where: short stacking energy: -22.630 Base-Backbone interact. energy: -0.040 local terms energy: -34.498317 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -6.299 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605570 (E_RNA) where: Base-Base interactions energy: -58.055 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.001 local terms energy: -32.549345 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.533 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -90.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642597 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.001 local terms energy: -28.783682 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -4.994 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: 10 Temperature: 0.900000 Total energy: -109.360059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.360059 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.855 local terms energy: -33.135572 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -7.175 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -100.058857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.101061 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.252 local terms energy: -33.349876 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -101.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.419042 (E_RNA) where: Base-Base interactions energy: -66.347 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.016 local terms energy: -35.055812 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.348 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -92.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.335772 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -24.457 Base-Backbone interact. energy: -0.456 local terms energy: -28.140244 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -4.560 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -100.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831845 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -25.168 Base-Backbone interact. energy: -0.351 local terms energy: -31.988667 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -4.976 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -90.615065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.615065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.341629 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -23.421 Base-Backbone interact. energy: -0.072 local terms energy: -35.259442 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.520 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.727 (S_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: 10 Temperature: 1.250000 Total energy: -95.458311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.458311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.512490 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -24.858 Base-Backbone interact. energy: 0.050 local terms energy: -34.443159 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -6.321 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: 10 Temperature: 1.300000 Total energy: -94.078785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114864 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -26.698 Base-Backbone interact. energy: -0.000 local terms energy: -29.123768 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -2.865 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -6.848 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: 10 Temperature: 1.350000 Total energy: -87.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.163611 (E_RNA) where: Base-Base interactions energy: -60.314 where: short stacking energy: -20.701 Base-Backbone interact. energy: -0.017 local terms energy: -26.832495 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -5.734 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -111.109449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.109449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.109449 (E_RNA) where: Base-Base interactions energy: -74.250 where: short stacking energy: -30.700 Base-Backbone interact. energy: -1.711 local terms energy: -35.148968 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -107.059725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.059725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.092091 (E_RNA) where: Base-Base interactions energy: -72.990 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.338 local terms energy: -33.763901 where: bonds (distance) C4'-P energy: -2.811 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810047 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.018 local terms energy: -33.335790 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -104.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.728787 (E_RNA) where: Base-Base interactions energy: -67.632 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.739 local terms energy: -36.357969 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -6.166 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -104.910710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.910710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990407 (E_RNA) where: Base-Base interactions energy: -72.553 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.001 local terms energy: -32.436714 where: bonds (distance) C4'-P energy: -3.456 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -8.033 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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551833 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.782 local terms energy: -33.057411 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.200000 Total energy: -92.782749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.782749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.136487 (E_RNA) where: Base-Base interactions energy: -58.740 where: short stacking energy: -21.983 Base-Backbone interact. energy: -0.064 local terms energy: -34.332952 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -96.330947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.376580 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.116 local terms energy: -27.843657 where: bonds (distance) C4'-P energy: -2.616 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -6.156 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -8.798 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.782605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.782605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.853116 (E_RNA) where: Base-Base interactions energy: -60.028 where: short stacking energy: -19.725 Base-Backbone interact. energy: -0.262 local terms energy: -30.563246 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -5.651 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512086 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -26.162 Base-Backbone interact. energy: -1.014 local terms energy: -29.928217 where: bonds (distance) C4'-P energy: -4.285 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -4.815 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -6.168 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -110.551611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.551611 (E_RNA) where: Base-Base interactions energy: -74.285 where: short stacking energy: -31.081 Base-Backbone interact. energy: -2.140 local terms energy: -34.126545 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.254407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265890 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.223 local terms energy: -37.022161 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -8.532 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -108.107078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.107078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.160251 (E_RNA) where: Base-Base interactions energy: -66.115 where: short stacking energy: -24.953 Base-Backbone interact. energy: -0.748 local terms energy: -41.297110 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -8.966 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: 12 Temperature: 1.050000 Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455940 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.009 local terms energy: -33.894480 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.726 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: 12 Temperature: 1.100000 Total energy: -100.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525267 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.777 local terms energy: -32.039383 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -8.033 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.258565 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.027 local terms energy: -33.696329 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -8.622 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: 12 Temperature: 1.200000 Total energy: -102.302961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.302961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.374805 (E_RNA) where: Base-Base interactions energy: -68.853 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.683 local terms energy: -32.839185 where: bonds (distance) C4'-P energy: -6.006 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -4.414 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -97.965496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994929 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.165 local terms energy: -26.994490 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: 0.532 tors. eta vs tors. theta energy: -8.182 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -92.345334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.345334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.364793 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.001 local terms energy: -31.103789 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -5.075 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -5.031 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -94.582824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.582824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618610 (E_RNA) where: Base-Base interactions energy: -61.190 where: short stacking energy: -21.751 Base-Backbone interact. energy: -0.961 local terms energy: -32.467965 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.281 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -6.149 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -109.375527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.375527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.375527 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.851 local terms energy: -35.470700 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: -0.000 (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: 13 Temperature: 0.950000 Total energy: -105.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.693716 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -30.256 Base-Backbone interact. energy: -0.770 local terms energy: -32.081711 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -102.484097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508195 (E_RNA) where: Base-Base interactions energy: -71.417 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.750 local terms energy: -30.341727 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -5.837 flat angles P-C4'-P energy: -2.641 tors. eta vs tors. theta energy: -6.004 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -106.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759903 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.423 local terms energy: -36.671909 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.072 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -8.087 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: 13 Temperature: 1.100000 Total energy: -103.116805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481882 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.062 local terms energy: -34.810889 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -101.726630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726630 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -26.859 Base-Backbone interact. energy: -1.093 local terms energy: -32.273704 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -5.447 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: -0.000 (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: 13 Temperature: 1.200000 Total energy: -97.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.452416 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.003 local terms energy: -34.742961 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -7.430 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -93.615403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.615403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.648185 (E_RNA) where: Base-Base interactions energy: -61.603 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.703 local terms energy: -31.342298 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -3.882 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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -91.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975756 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.612 local terms energy: -30.477948 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800983 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.005 local terms energy: -29.529514 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -107.262175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.315522 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.507 local terms energy: -36.872653 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.789 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -8.165 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: 14 Temperature: 0.950000 Total energy: -105.681314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.681314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746781 (E_RNA) where: Base-Base interactions energy: -66.056 where: short stacking energy: -27.736 Base-Backbone interact. energy: -0.128 local terms energy: -39.562030 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -8.969 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -108.424751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.424751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.579329 (E_RNA) where: Base-Base interactions energy: -67.313 where: short stacking energy: -28.724 Base-Backbone interact. energy: -1.650 local terms energy: -39.615490 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -9.174 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -99.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.889025 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -27.798 Base-Backbone interact. energy: -1.270 local terms energy: -30.097693 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -6.375 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -6.082 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: 14 Temperature: 1.100000 Total energy: -98.931092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.940428 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.512 local terms energy: -30.927995 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -5.400 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -95.953155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.953155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957076 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -25.873 Base-Backbone interact. energy: 0.785 local terms energy: -31.269808 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -5.859 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -98.555524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.555524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.643014 (E_RNA) where: Base-Base interactions energy: -65.853 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.457 local terms energy: -32.332445 where: bonds (distance) C4'-P energy: -5.456 bonds (distance) P-C4' energy: -5.711 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -8.208 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -97.611077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.611077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.613252 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.000 local terms energy: -34.924981 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -7.683 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.393711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.393711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.393711 (E_RNA) where: Base-Base interactions energy: -66.899 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.017 local terms energy: -29.478074 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -4.428 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -6.471 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -85.518917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.518917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.659815 (E_RNA) where: Base-Base interactions energy: -59.285 where: short stacking energy: -25.444 Base-Backbone interact. energy: -1.305 local terms energy: -25.069991 where: bonds (distance) C4'-P energy: -4.126 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -3.564 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -108.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.584472 (E_RNA) where: Base-Base interactions energy: -71.483 where: short stacking energy: -31.210 Base-Backbone interact. energy: -1.147 local terms energy: -35.954852 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -7.156 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -109.497343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.519729 (E_RNA) where: Base-Base interactions energy: -71.405 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.867 local terms energy: -37.246867 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.940 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -106.604574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.623934 (E_RNA) where: Base-Base interactions energy: -68.652 where: short stacking energy: -26.712 Base-Backbone interact. energy: -0.086 local terms energy: -37.886177 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -104.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.926871 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.000 local terms energy: -37.088694 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.100000 Total energy: -103.668093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.668093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.686733 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.001 local terms energy: -31.823434 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -3.282 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -7.626 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -84.375306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.375306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.644547 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.352 local terms energy: -27.022536 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -5.337 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -96.352440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.352440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.453001 (E_RNA) where: Base-Base interactions energy: -62.306 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.003 local terms energy: -34.143939 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -5.468 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -7.992 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: 15 Temperature: 1.250000 Total energy: -100.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.907160 (E_RNA) where: Base-Base interactions energy: -62.212 where: short stacking energy: -22.434 Base-Backbone interact. energy: -1.842 local terms energy: -36.853189 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -5.069 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: 15 Temperature: 1.300000 Total energy: -99.836263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.836263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837847 (E_RNA) where: Base-Base interactions energy: -63.311 where: short stacking energy: -23.165 Base-Backbone interact. energy: -1.756 local terms energy: -34.771063 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -8.291 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: 15 Temperature: 1.350000 Total energy: -88.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887868 (E_RNA) where: Base-Base interactions energy: -60.867 where: short stacking energy: -22.422 Base-Backbone interact. energy: -0.008 local terms energy: -28.013330 where: bonds (distance) C4'-P energy: -6.491 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -3.879 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -108.683859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.683859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.721161 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -28.806 Base-Backbone interact. energy: -1.092 local terms energy: -35.606300 where: bonds (distance) C4'-P energy: -6.757 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.665 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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -105.551142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.551142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.712680 (E_RNA) where: Base-Base interactions energy: -66.382 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.000 local terms energy: -39.330637 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.523 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -108.668931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.668931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675889 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.578 local terms energy: -37.502659 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -7.498 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -98.444974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.444974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.444974 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.008 local terms energy: -33.001475 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.100000 Total energy: -97.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693672 (E_RNA) where: Base-Base interactions energy: -63.052 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.001 local terms energy: -34.641118 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -98.792197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.792197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855675 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.993 local terms energy: -32.729865 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -3.095 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -6.936 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -105.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.448555 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.073 local terms energy: -36.302261 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -8.440 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -97.091724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091724 (E_RNA) where: Base-Base interactions energy: -63.709 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.000 local terms energy: -33.382510 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -2.218 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -8.862 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -91.957382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.957382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.190256 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.216 local terms energy: -29.710106 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -3.234 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -93.022716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.022716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.065253 (E_RNA) where: Base-Base interactions energy: -61.618 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.482 local terms energy: -30.964722 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -4.134 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.432 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -108.556067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.556067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565556 (E_RNA) where: Base-Base interactions energy: -70.779 where: short stacking energy: -28.674 Base-Backbone interact. energy: -2.247 local terms energy: -35.539479 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -5.861 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -6.256 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -105.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865792 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -29.978 Base-Backbone interact. energy: -0.703 local terms energy: -32.474335 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -3.335 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -107.836669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.836669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847154 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.614 local terms energy: -36.569122 where: bonds (distance) C4'-P energy: -6.844 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -7.891 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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -103.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374156 (E_RNA) where: Base-Base interactions energy: -74.482 where: short stacking energy: -30.149 Base-Backbone interact. energy: -1.241 local terms energy: -27.651451 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -2.273 tors. eta vs tors. theta energy: -6.860 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -100.855604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.855604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.927887 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -25.375 Base-Backbone interact. energy: -0.069 local terms energy: -37.044426 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -7.659 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -99.663500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.663500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701236 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.099 local terms energy: -32.437102 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -6.880 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.936292 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -26.118 Base-Backbone interact. energy: -0.621 local terms energy: -29.652821 where: bonds (distance) C4'-P energy: -5.228 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -5.425 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.942962 (E_RNA) where: Base-Base interactions energy: -66.308 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.001 local terms energy: -28.633701 where: bonds (distance) C4'-P energy: -4.669 bonds (distance) P-C4' energy: -5.849 flat angles C4'-P-C4' energy: -3.489 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: -0.000 (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: 17 Temperature: 1.300000 Total energy: -71.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.727802 (E_RNA) where: Base-Base interactions energy: -50.394 where: short stacking energy: -19.271 Base-Backbone interact. energy: 0.646 local terms energy: -21.979299 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -5.742 flat angles C4'-P-C4' energy: -5.308 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -2.610 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -99.197515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.197515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.228117 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -25.473 Base-Backbone interact. energy: -0.000 local terms energy: -30.809033 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -6.762 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -105.371680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.371680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440299 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.015 local terms energy: -36.328001 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -7.496 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -107.180487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180487 (E_RNA) where: Base-Base interactions energy: -69.310 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.465 local terms energy: -37.406300 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -6.248 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -103.543206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.543206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658941 (E_RNA) where: Base-Base interactions energy: -68.009 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.283 local terms energy: -35.367629 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -6.139 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -103.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872651 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.728 local terms energy: -30.174926 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -4.012 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -100.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530940 (E_RNA) where: Base-Base interactions energy: -65.584 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.128 local terms energy: -34.818169 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -100.277414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.277414 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -25.462 Base-Backbone interact. energy: -0.008 local terms energy: -36.659169 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: -0.000 (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: 18 Temperature: 1.200000 Total energy: -96.227985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.227985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.247825 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -25.398 Base-Backbone interact. energy: -0.002 local terms energy: -33.852936 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -5.031 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -101.281378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.281378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.306987 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.306 local terms energy: -30.962727 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -7.955 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -93.210132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.210132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.360919 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.048 local terms energy: -32.105965 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -6.393 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -93.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.128077 (E_RNA) where: Base-Base interactions energy: -58.611 where: short stacking energy: -22.901 Base-Backbone interact. energy: -0.052 local terms energy: -35.464819 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -7.522 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -104.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.013479 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -29.894 Base-Backbone interact. energy: -1.828 local terms energy: -34.346509 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -3.725 tors. eta vs tors. theta energy: -6.908 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -106.588770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.642172 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -28.097 Base-Backbone interact. energy: -1.557 local terms energy: -35.333726 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -9.087 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -100.944973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944973 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -27.730 Base-Backbone interact. energy: -1.554 local terms energy: -31.683728 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -5.728 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -110.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689612 (E_RNA) where: Base-Base interactions energy: -70.808 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.816 local terms energy: -39.066251 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.100000 Total energy: -96.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.413708 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.008 local terms energy: -28.780481 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -5.210 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.150000 Total energy: -101.870962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.870962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870962 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -30.117 Base-Backbone interact. energy: -1.222 local terms energy: -30.087180 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -1.124 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -98.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.057734 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.058 local terms energy: -30.673686 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -5.843 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -94.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.863173 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -25.510 Base-Backbone interact. energy: -0.340 local terms energy: -29.813746 where: bonds (distance) C4'-P energy: -4.656 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -5.316 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: 19 Temperature: 1.300000 Total energy: -101.835376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.887097 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.870 local terms energy: -35.833986 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -9.639 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: 19 Temperature: 1.350000 Total energy: -86.536165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.536165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.683218 (E_RNA) where: Base-Base interactions energy: -62.180 where: short stacking energy: -25.797 Base-Backbone interact. energy: -0.057 local terms energy: -24.446432 where: bonds (distance) C4'-P energy: -3.863 bonds (distance) P-C4' energy: -3.903 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -7.743 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: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -111.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.116256 (E_RNA) where: Base-Base interactions energy: -73.966 where: short stacking energy: -30.357 Base-Backbone interact. energy: -1.110 local terms energy: -36.040408 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -7.262 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: 20 Temperature: 0.950000 Total energy: -104.125958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.125958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.146660 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -26.832 Base-Backbone interact. energy: -1.073 local terms energy: -34.579216 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -6.406 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -101.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617291 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.316 local terms energy: -32.494575 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -8.014 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: 20 Temperature: 1.050000 Total energy: -99.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.836680 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.000 local terms energy: -36.119306 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.630 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -9.103 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -103.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.673539 (E_RNA) where: Base-Base interactions energy: -67.513 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.022 local terms energy: -36.138922 where: bonds (distance) C4'-P energy: -6.190 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -7.276 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: 20 Temperature: 1.150000 Total energy: -98.419873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.419873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.498298 (E_RNA) where: Base-Base interactions energy: -61.720 where: short stacking energy: -22.019 Base-Backbone interact. energy: -1.147 local terms energy: -35.632024 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -5.726 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -95.395612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.395612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.421700 (E_RNA) where: Base-Base interactions energy: -67.929 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.014 local terms energy: -27.478653 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -2.172 flat angles P-C4'-P energy: -0.543 tors. eta vs tors. theta energy: -8.845 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -94.964576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.964576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.965887 (E_RNA) where: Base-Base interactions energy: -64.187 where: short stacking energy: -24.578 Base-Backbone interact. energy: -1.013 local terms energy: -29.765853 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -5.848 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -3.777 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: 20 Temperature: 1.300000 Total energy: -95.415925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.415925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532301 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.067 local terms energy: -29.944280 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -3.570 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -8.578 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -94.072329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.072329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.127265 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -24.460 Base-Backbone interact. energy: -1.575 local terms energy: -29.943886 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -4.486 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -4.162 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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -107.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371826 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -27.068 Base-Backbone interact. energy: -1.343 local terms energy: -36.085511 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -103.738089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.738089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765434 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -26.861 Base-Backbone interact. energy: 0.328 local terms energy: -37.985063 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.950 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -8.180 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -107.083227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.083227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.100151 (E_RNA) where: Base-Base interactions energy: -69.318 where: short stacking energy: -29.382 Base-Backbone interact. energy: -0.412 local terms energy: -37.369623 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -5.863 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: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -104.692827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.761166 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.012 local terms energy: -34.609636 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -0.319 tors. eta vs tors. theta energy: -8.794 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -97.910002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.910002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.910002 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -25.164 Base-Backbone interact. energy: -0.283 local terms energy: -33.546105 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -5.545 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -97.064375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.064375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129923 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -24.154 Base-Backbone interact. energy: -1.140 local terms energy: -33.715479 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -6.188 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -92.738846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.738846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.738846 (E_RNA) where: Base-Base interactions energy: -59.322 where: short stacking energy: -22.876 Base-Backbone interact. energy: -0.819 local terms energy: -32.598085 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -6.640 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -93.127583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.127583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.191349 (E_RNA) where: Base-Base interactions energy: -57.846 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.001 local terms energy: -35.344312 where: bonds (distance) C4'-P energy: -5.481 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -9.147 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -98.510643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.510643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547350 (E_RNA) where: Base-Base interactions energy: -65.035 where: short stacking energy: -26.559 Base-Backbone interact. energy: -0.120 local terms energy: -33.392120 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -5.055 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -91.587642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.587642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.643614 (E_RNA) where: Base-Base interactions energy: -64.296 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.547 local terms energy: -26.799836 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -5.902 flat angles P-C4'-P energy: -0.493 tors. eta vs tors. theta energy: -6.878 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: 22 Temperature: 0.900000 Total energy: -108.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.061530 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -30.876 Base-Backbone interact. energy: -1.198 local terms energy: -33.146203 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -9.398 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -106.175457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289514 (E_RNA) where: Base-Base interactions energy: -69.295 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.766 local terms energy: -36.228297 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.783 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -9.154 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -101.146170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.146170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.161589 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -28.035 Base-Backbone interact. energy: -1.346 local terms energy: -32.168286 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -5.579 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: 22 Temperature: 1.050000 Total energy: -102.204234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.204234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.226631 (E_RNA) where: Base-Base interactions energy: -66.387 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.443 local terms energy: -35.396446 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -4.496 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -98.789400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.789400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.789400 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.724 local terms energy: -36.258362 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -97.611577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.611577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.707629 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.685 local terms energy: -34.316796 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -100.083520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.083520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.143277 (E_RNA) where: Base-Base interactions energy: -65.786 where: short stacking energy: -25.967 Base-Backbone interact. energy: 0.175 local terms energy: -34.531781 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -5.068 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -95.047883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047883 (E_RNA) where: Base-Base interactions energy: -61.246 where: short stacking energy: -22.345 Base-Backbone interact. energy: -1.291 local terms energy: -32.510934 where: bonds (distance) C4'-P energy: -4.384 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.300000 Total energy: -83.696061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.696061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.894410 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -22.426 Base-Backbone interact. energy: -0.050 local terms energy: -32.790282 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -4.558 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -91.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.848969 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.009 local terms energy: -28.267890 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -4.907 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -8.586 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: 23 Temperature: 0.900000 Total energy: -110.296242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296242 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.305 local terms energy: -38.407940 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 0.950000 Total energy: -106.827551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.827551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.837731 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.476 local terms energy: -36.577532 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -5.929 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -107.419088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.419088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.419088 (E_RNA) where: Base-Base interactions energy: -68.612 where: short stacking energy: -34.045 Base-Backbone interact. energy: -0.001 local terms energy: -38.805941 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -107.186152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.186152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.186152 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.012 local terms energy: -35.179024 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -9.758 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -100.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.514251 (E_RNA) where: Base-Base interactions energy: -67.973 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.002 local terms energy: -32.539572 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -9.150 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -97.557370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.557370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.557370 (E_RNA) where: Base-Base interactions energy: -64.792 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.000 local terms energy: -32.764878 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: -0.000 (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: 23 Temperature: 1.200000 Total energy: -97.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.078720 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -24.277 Base-Backbone interact. energy: -0.292 local terms energy: -33.540079 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -4.904 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -98.548570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.548570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.676280 (E_RNA) where: Base-Base interactions energy: -60.321 where: short stacking energy: -26.869 Base-Backbone interact. energy: -0.424 local terms energy: -37.931646 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -9.838 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -93.531826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097935 (E_RNA) where: Base-Base interactions energy: -59.419 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.000 local terms energy: -34.678986 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -93.686940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.686940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.686940 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.061 local terms energy: -31.676318 where: bonds (distance) C4'-P energy: -5.544 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -5.688 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -108.130944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.130944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130944 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.197 local terms energy: -35.274160 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -1.777 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 0.950000 Total energy: -102.509927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.581295 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -28.895 Base-Backbone interact. energy: -1.725 local terms energy: -29.340026 where: bonds (distance) C4'-P energy: -4.488 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -104.489110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.489110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.489110 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -25.917 Base-Backbone interact. energy: -1.778 local terms energy: -33.433110 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -101.895087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.895087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.022846 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -27.545 Base-Backbone interact. energy: -0.157 local terms energy: -33.558103 where: bonds (distance) C4'-P energy: -4.644 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -7.877 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -101.475878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.475878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475878 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.041 local terms energy: -37.048647 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 1.150000 Total energy: -94.054031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.054031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.111816 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -23.857 Base-Backbone interact. energy: -0.083 local terms energy: -31.262374 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -4.451 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: 24 Temperature: 1.200000 Total energy: -99.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.362553 (E_RNA) where: Base-Base interactions energy: -68.913 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.230 local terms energy: -30.220003 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -5.979 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -101.826095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.826095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.826095 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.647 local terms energy: -35.716242 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 1.300000 Total energy: -96.650010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.650010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.650010 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -21.869 Base-Backbone interact. energy: -0.017 local terms energy: -32.589502 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.350000 Total energy: -92.172907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.172907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.204915 (E_RNA) where: Base-Base interactions energy: -61.939 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.049 local terms energy: -30.216914 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -5.797 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -108.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026828 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -28.020 Base-Backbone interact. energy: -0.050 local terms energy: -37.346295 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -8.402 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -105.595576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.595576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728142 (E_RNA) where: Base-Base interactions energy: -68.366 where: short stacking energy: -27.246 Base-Backbone interact. energy: -1.183 local terms energy: -36.179194 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -101.302576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.302576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.437187 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.041 local terms energy: -33.770647 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -6.756 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -104.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762910 (E_RNA) where: Base-Base interactions energy: -71.570 where: short stacking energy: -28.717 Base-Backbone interact. energy: -1.218 local terms energy: -31.975712 where: bonds (distance) C4'-P energy: -3.242 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -8.292 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -101.268161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.414635 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -29.413 Base-Backbone interact. energy: -0.000 local terms energy: -32.719780 where: bonds (distance) C4'-P energy: -3.858 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -4.772 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -9.386 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -100.562442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.562442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.562442 (E_RNA) where: Base-Base interactions energy: -68.633 where: short stacking energy: -31.248 Base-Backbone interact. energy: -1.430 local terms energy: -30.499106 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -102.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.216539 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -26.483 Base-Backbone interact. energy: -1.169 local terms energy: -33.314200 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: -0.000 (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: 25 Temperature: 1.250000 Total energy: -101.122502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.122502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.607875 (E_RNA) where: Base-Base interactions energy: -68.181 where: short stacking energy: -29.417 Base-Backbone interact. energy: 1.947 local terms energy: -35.373897 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -90.025571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.025571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.039651 (E_RNA) where: Base-Base interactions energy: -58.019 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.414 local terms energy: -31.606504 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -5.893 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: 25 Temperature: 1.350000 Total energy: -87.263945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.263945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.263945 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -20.906 Base-Backbone interact. energy: -0.106 local terms energy: -29.595701 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -7.367 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -5.979 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -108.915150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.915150 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.771 local terms energy: -36.290291 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -6.847 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -101.585393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715074 (E_RNA) where: Base-Base interactions energy: -62.090 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.061 local terms energy: -39.564029 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -102.778078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.778078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.914082 (E_RNA) where: Base-Base interactions energy: -70.237 where: short stacking energy: -26.739 Base-Backbone interact. energy: -1.410 local terms energy: -31.267459 where: bonds (distance) C4'-P energy: -6.040 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -5.355 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: 26 Temperature: 1.050000 Total energy: -105.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031296 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -29.972 Base-Backbone interact. energy: -0.683 local terms energy: -31.492409 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.656 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -5.395 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: 26 Temperature: 1.100000 Total energy: -104.227997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.227997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292587 (E_RNA) where: Base-Base interactions energy: -68.182 where: short stacking energy: -31.000 Base-Backbone interact. energy: -0.834 local terms energy: -35.276404 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -7.342 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: 26 Temperature: 1.150000 Total energy: -100.197974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.197974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.226567 (E_RNA) where: Base-Base interactions energy: -66.870 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.000 local terms energy: -33.356401 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -95.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.415142 (E_RNA) where: Base-Base interactions energy: -63.505 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.655 local terms energy: -31.254965 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -5.457 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -95.027274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.027274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055411 (E_RNA) where: Base-Base interactions energy: -63.016 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.000 local terms energy: -32.038818 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -5.832 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -6.483 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -99.045924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.045924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144699 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -27.840 Base-Backbone interact. energy: -1.274 local terms energy: -31.004852 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -5.490 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: 26 Temperature: 1.350000 Total energy: -83.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.266578 (E_RNA) where: Base-Base interactions energy: -55.543 where: short stacking energy: -18.979 Base-Backbone interact. energy: -0.077 local terms energy: -27.646393 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -5.309 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -2.790 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: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -108.473810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.473810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540357 (E_RNA) where: Base-Base interactions energy: -69.705 where: short stacking energy: -28.951 Base-Backbone interact. energy: -1.949 local terms energy: -36.885587 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -8.356 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -106.258368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.258368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.258368 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -29.416 Base-Backbone interact. energy: -0.509 local terms energy: -33.775217 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -6.359 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.379523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455457 (E_RNA) where: Base-Base interactions energy: -65.141 where: short stacking energy: -27.032 Base-Backbone interact. energy: -0.104 local terms energy: -38.210589 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -103.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.243280 (E_RNA) where: Base-Base interactions energy: -67.557 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.263 local terms energy: -35.422749 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -9.042 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -103.545170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.545170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.553595 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -26.122 Base-Backbone interact. energy: -0.306 local terms energy: -35.886987 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -9.036 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -97.264323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.264323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.264323 (E_RNA) where: Base-Base interactions energy: -61.403 where: short stacking energy: -20.290 Base-Backbone interact. energy: -0.321 local terms energy: -35.540654 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -6.162 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.191292 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.532 local terms energy: -36.568961 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -7.393 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -90.601709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.601709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.601709 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -22.290 Base-Backbone interact. energy: -0.012 local terms energy: -30.046321 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: -0.000 (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: 27 Temperature: 1.300000 Total energy: -94.993398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.993398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.013262 (E_RNA) where: Base-Base interactions energy: -64.833 where: short stacking energy: -23.952 Base-Backbone interact. energy: -1.480 local terms energy: -28.700742 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -4.119 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -3.162 tors. eta vs tors. theta energy: -5.938 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: 27 Temperature: 1.350000 Total energy: -86.776607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.776607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.776607 (E_RNA) where: Base-Base interactions energy: -60.708 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.043 local terms energy: -26.025146 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: 0.882 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: -0.000 (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: 28 Temperature: 0.900000 Total energy: -113.946300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.985787 (E_RNA) where: Base-Base interactions energy: -72.758 where: short stacking energy: -31.781 Base-Backbone interact. energy: -1.447 local terms energy: -39.780824 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -109.098492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.098492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117793 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -28.749 Base-Backbone interact. energy: -1.517 local terms energy: -36.056219 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -6.551 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -105.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.111125 (E_RNA) where: Base-Base interactions energy: -66.544 where: short stacking energy: -25.967 Base-Backbone interact. energy: -2.113 local terms energy: -36.453578 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -5.181 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -104.995778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.995778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.995778 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.612 local terms energy: -35.937296 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: -0.000 (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: 28 Temperature: 1.100000 Total energy: -97.170624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.170624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194055 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.089 local terms energy: -33.720206 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -6.685 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -99.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536034 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -23.522 Base-Backbone interact. energy: -1.260 local terms energy: -34.478949 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -8.919 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.671752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.722430 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.001 local terms energy: -32.122650 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -5.106 flat angles C4'-P-C4' energy: -5.451 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -99.801040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.860648 (E_RNA) where: Base-Base interactions energy: -68.215 where: short stacking energy: -27.612 Base-Backbone interact. energy: -0.347 local terms energy: -31.298634 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -1.782 tors. eta vs tors. theta energy: -7.998 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.540173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.543120 (E_RNA) where: Base-Base interactions energy: -63.684 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.071 local terms energy: -30.788230 where: bonds (distance) C4'-P energy: -6.167 bonds (distance) P-C4' energy: -5.724 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -8.217 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -88.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.181507 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -23.250 Base-Backbone interact. energy: -0.000 local terms energy: -23.363522 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -4.886 flat angles P-C4'-P energy: -1.124 tors. eta vs tors. theta energy: -3.597 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -107.832281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.832281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.903221 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -29.062 Base-Backbone interact. energy: -0.592 local terms energy: -37.700151 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -105.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.057446 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -26.344 Base-Backbone interact. energy: -1.106 local terms energy: -37.356988 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -105.132450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155658 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.002 local terms energy: -35.673589 where: bonds (distance) C4'-P energy: -5.494 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.480 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: 29 Temperature: 1.050000 Total energy: -104.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267913 (E_RNA) where: Base-Base interactions energy: -68.460 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.654 local terms energy: -35.153295 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -103.006819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.006819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.038654 (E_RNA) where: Base-Base interactions energy: -67.066 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.492 local terms energy: -35.480096 where: bonds (distance) C4'-P energy: -6.378 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -6.886 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: 29 Temperature: 1.150000 Total energy: -101.881191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.881191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972610 (E_RNA) where: Base-Base interactions energy: -66.880 where: short stacking energy: -28.550 Base-Backbone interact. energy: -0.715 local terms energy: -34.377451 where: bonds (distance) C4'-P energy: -6.213 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -9.620 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -97.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.438776 (E_RNA) where: Base-Base interactions energy: -65.844 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.897 local terms energy: -30.697737 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -5.218 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -7.667 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: 29 Temperature: 1.250000 Total energy: -95.680762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.680762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.730884 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.550 local terms energy: -31.280059 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -99.524647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.545265 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.002 local terms energy: -35.496866 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -88.617583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.617583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.680519 (E_RNA) where: Base-Base interactions energy: -61.812 where: short stacking energy: -20.559 Base-Backbone interact. energy: -0.001 local terms energy: -26.867449 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -4.656 flat angles C4'-P-C4' energy: -3.700 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -6.877 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -108.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077259 (E_RNA) where: Base-Base interactions energy: -69.666 where: short stacking energy: -29.284 Base-Backbone interact. energy: -0.365 local terms energy: -38.046607 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -9.285 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -109.446969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.446969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.448428 (E_RNA) where: Base-Base interactions energy: -75.349 where: short stacking energy: -30.195 Base-Backbone interact. energy: -1.035 local terms energy: -33.063917 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -4.963 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -7.451 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -101.422080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.422080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.594861 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.405 local terms energy: -36.967614 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -105.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.633410 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -29.500 Base-Backbone interact. energy: -1.047 local terms energy: -37.757444 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -95.242535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.242535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.260850 (E_RNA) where: Base-Base interactions energy: -66.201 where: short stacking energy: -24.801 Base-Backbone interact. energy: 0.485 local terms energy: -29.544898 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -3.444 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -100.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431660 (E_RNA) where: Base-Base interactions energy: -63.161 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.317 local terms energy: -36.954385 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -8.221 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -97.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.452311 (E_RNA) where: Base-Base interactions energy: -66.045 where: short stacking energy: -27.872 Base-Backbone interact. energy: -1.405 local terms energy: -31.001658 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -6.338 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -92.047512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.047512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.067407 (E_RNA) where: Base-Base interactions energy: -57.617 where: short stacking energy: -24.845 Base-Backbone interact. energy: -1.585 local terms energy: -32.865493 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -4.811 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -90.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.145734 (E_RNA) where: Base-Base interactions energy: -58.708 where: short stacking energy: -23.571 Base-Backbone interact. energy: 0.398 local terms energy: -31.836044 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -5.578 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.411710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.411710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.499982 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.003 local terms energy: -25.137020 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -2.368 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -6.418 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -109.691844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.691844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.691844 (E_RNA) where: Base-Base interactions energy: -71.241 where: short stacking energy: -31.890 Base-Backbone interact. energy: -0.645 local terms energy: -37.805728 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 0.950000 Total energy: -108.453423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524072 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.562 local terms energy: -37.300930 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -7.711 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -104.089993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.089993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.259903 (E_RNA) where: Base-Base interactions energy: -66.129 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.474 local terms energy: -37.656958 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -102.797592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.797592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.797592 (E_RNA) where: Base-Base interactions energy: -66.881 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.456 local terms energy: -35.461297 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.878 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 1.100000 Total energy: -105.019300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.052729 (E_RNA) where: Base-Base interactions energy: -71.951 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.000 local terms energy: -33.102049 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -6.319 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -6.248 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -99.385746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.385746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.385746 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.109 local terms energy: -31.737062 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -7.369 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -97.988485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.988485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.115394 (E_RNA) where: Base-Base interactions energy: -62.410 where: short stacking energy: -29.122 Base-Backbone interact. energy: 0.668 local terms energy: -36.372475 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -5.494 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -7.206 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -91.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.303677 (E_RNA) where: Base-Base interactions energy: -62.614 where: short stacking energy: -24.303 Base-Backbone interact. energy: 0.823 local terms energy: -29.511905 where: bonds (distance) C4'-P energy: -3.490 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -4.663 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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -96.436662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.436662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.436662 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.692 local terms energy: -32.341692 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -5.432 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -8.371 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -82.088069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.088069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.191237 (E_RNA) where: Base-Base interactions energy: -54.756 where: short stacking energy: -20.253 Base-Backbone interact. energy: -0.098 local terms energy: -27.336440 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -1.593 tors. eta vs tors. theta energy: -5.770 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -110.228466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.228466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.255660 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -29.989 Base-Backbone interact. energy: -0.520 local terms energy: -37.940643 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -9.489 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -104.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950655 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -30.262 Base-Backbone interact. energy: -0.419 local terms energy: -36.975926 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -108.827809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.827809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.827809 (E_RNA) where: Base-Base interactions energy: -71.782 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.324 local terms energy: -36.721929 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: -0.000 (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: 32 Temperature: 1.050000 Total energy: -104.255554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.273353 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.332 local terms energy: -32.600849 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.830 flat angles C4'-P-C4' energy: -5.873 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -9.195 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -104.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.411953 (E_RNA) where: Base-Base interactions energy: -69.240 where: short stacking energy: -25.361 Base-Backbone interact. energy: -0.218 local terms energy: -34.954746 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: -0.000 (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: 32 Temperature: 1.150000 Total energy: -101.276074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.276074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520876 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.942 local terms energy: -29.383123 where: bonds (distance) C4'-P energy: -5.063 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -5.649 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -94.471890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.471890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.570453 (E_RNA) where: Base-Base interactions energy: -62.569 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.000 local terms energy: -32.001612 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -98.472332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.476941 (E_RNA) where: Base-Base interactions energy: -65.789 where: short stacking energy: -24.436 Base-Backbone interact. energy: -0.014 local terms energy: -32.674380 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -7.474 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.389962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.389962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435087 (E_RNA) where: Base-Base interactions energy: -60.275 where: short stacking energy: -23.063 Base-Backbone interact. energy: -0.210 local terms energy: -28.950152 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -3.695 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: 32 Temperature: 1.350000 Total energy: -90.839002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.839002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.858317 (E_RNA) where: Base-Base interactions energy: -61.839 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.037 local terms energy: -28.981834 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -2.555 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: 33 Temperature: 0.900000 Total energy: -107.052065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.058953 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -30.223 Base-Backbone interact. energy: -0.843 local terms energy: -36.818638 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -7.174 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -110.105907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.105907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.112308 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -28.804 Base-Backbone interact. energy: -1.211 local terms energy: -37.915221 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.909 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -8.212 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -102.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.833853 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.314 local terms energy: -33.216556 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -6.340 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -108.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415280 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -31.176 Base-Backbone interact. energy: -1.109 local terms energy: -32.004624 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -6.950 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -100.143682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.143682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.179475 (E_RNA) where: Base-Base interactions energy: -67.740 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.281 local terms energy: -32.159040 where: bonds (distance) C4'-P energy: -6.163 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -102.107299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.107299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378052 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -29.314 Base-Backbone interact. energy: -1.675 local terms energy: -33.502565 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -4.278 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -8.618 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -95.371947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.371947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371947 (E_RNA) where: Base-Base interactions energy: -63.851 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.006 local terms energy: -31.515102 where: bonds (distance) C4'-P energy: -6.624 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -93.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.875474 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -22.047 Base-Backbone interact. energy: -0.643 local terms energy: -30.673552 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.115 flat angles P-C4'-P energy: -1.817 tors. eta vs tors. theta energy: -9.300 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -95.384789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.384789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.448035 (E_RNA) where: Base-Base interactions energy: -64.806 where: short stacking energy: -26.407 Base-Backbone interact. energy: -0.250 local terms energy: -30.392146 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -4.642 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -6.227 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -88.512617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.512617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727633 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -19.375 Base-Backbone interact. energy: -0.028 local terms energy: -26.786274 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -0.180 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -106.181384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.181384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186387 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -26.294 Base-Backbone interact. energy: -1.057 local terms energy: -36.228340 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -4.834 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: 34 Temperature: 0.950000 Total energy: -108.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.449187 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.000 local terms energy: -39.252128 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -102.539271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.539271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.542167 (E_RNA) where: Base-Base interactions energy: -66.168 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.000 local terms energy: -36.374548 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.761 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -7.654 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -101.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.522323 (E_RNA) where: Base-Base interactions energy: -66.581 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.049 local terms energy: -34.891717 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -7.270 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: 34 Temperature: 1.100000 Total energy: -104.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.926328 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -29.778 Base-Backbone interact. energy: -1.512 local terms energy: -35.082671 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -101.485920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.485920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.485920 (E_RNA) where: Base-Base interactions energy: -67.371 where: short stacking energy: -28.164 Base-Backbone interact. energy: -1.751 local terms energy: -32.363555 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: -0.000 (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: 34 Temperature: 1.200000 Total energy: -95.530150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.530150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.604846 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -27.235 Base-Backbone interact. energy: -0.075 local terms energy: -28.320733 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -2.093 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -7.893 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -91.559244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.559244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.559244 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -19.766 Base-Backbone interact. energy: -0.294 local terms energy: -35.903113 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: -0.000 (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: 34 Temperature: 1.300000 Total energy: -91.723270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.723270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.723270 (E_RNA) where: Base-Base interactions energy: -65.112 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.340 local terms energy: -26.271411 where: bonds (distance) C4'-P energy: -3.027 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -0.969 tors. eta vs tors. theta energy: -6.597 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.917633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.917633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.056074 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -20.500 Base-Backbone interact. energy: -0.573 local terms energy: -32.374401 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -1.693 tors. eta vs tors. theta energy: -6.272 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -109.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067413 (E_RNA) where: Base-Base interactions energy: -73.179 where: short stacking energy: -29.424 Base-Backbone interact. energy: -1.603 local terms energy: -34.286092 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -109.438801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.439551 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.227 local terms energy: -38.590728 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.460 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: 35 Temperature: 1.000000 Total energy: -104.363935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.363935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387983 (E_RNA) where: Base-Base interactions energy: -70.738 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.008 local terms energy: -33.642671 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -8.014 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -101.192171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192769 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.004 local terms energy: -33.420820 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -7.008 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -105.410863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.410863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415974 (E_RNA) where: Base-Base interactions energy: -69.136 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.001 local terms energy: -36.279275 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -7.929 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -102.410383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.470304 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.565 local terms energy: -37.090761 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -8.247 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: 35 Temperature: 1.200000 Total energy: -100.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.870725 (E_RNA) where: Base-Base interactions energy: -65.408 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.552 local terms energy: -34.910984 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -3.795 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -96.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.871950 (E_RNA) where: Base-Base interactions energy: -59.995 where: short stacking energy: -21.738 Base-Backbone interact. energy: -0.726 local terms energy: -36.150944 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -5.541 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -92.149869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149869 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.058 local terms energy: -32.483408 where: bonds (distance) C4'-P energy: -4.753 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: -0.000 (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: 35 Temperature: 1.350000 Total energy: -84.235471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.235471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.264380 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.221 local terms energy: -25.525715 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -1.691 tors. eta vs tors. theta energy: -4.044 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -109.967177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.967177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281245 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -31.106 Base-Backbone interact. energy: -1.534 local terms energy: -37.946055 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -110.321661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.321661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.321661 (E_RNA) where: Base-Base interactions energy: -74.269 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.575 local terms energy: -35.477995 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -7.779 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -100.125963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.125963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.127353 (E_RNA) where: Base-Base interactions energy: -66.490 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.048 local terms energy: -33.589140 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.787 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -6.927 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: 36 Temperature: 1.050000 Total energy: -100.426062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.426062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.460658 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.969 local terms energy: -36.381971 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -104.367933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.447657 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.056 local terms energy: -34.553775 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -6.841 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -98.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544949 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.908 local terms energy: -30.590746 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -5.902 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: 36 Temperature: 1.200000 Total energy: -99.404837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.463615 (E_RNA) where: Base-Base interactions energy: -71.129 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.000 local terms energy: -28.334083 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -5.176 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: 0.564 tors. eta vs tors. theta energy: -8.731 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -91.185731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.185731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.275128 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -24.471 Base-Backbone interact. energy: -0.001 local terms energy: -28.071595 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -5.367 flat angles C4'-P-C4' energy: -2.881 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -6.432 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -92.016239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.016239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.036031 (E_RNA) where: Base-Base interactions energy: -62.373 where: short stacking energy: -20.024 Base-Backbone interact. energy: 1.942 local terms energy: -31.604797 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -6.703 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -83.268503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268503 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -20.378 Base-Backbone interact. energy: -0.001 local terms energy: -28.336307 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -6.865 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: -0.000 (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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -108.808799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.808799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.808799 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.000 local terms energy: -36.106786 where: bonds (distance) C4'-P energy: -6.146 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (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: -106.892240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.892240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.938900 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.028 local terms energy: -36.027502 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -9.270 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -105.005077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.005077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.068237 (E_RNA) where: Base-Base interactions energy: -66.156 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.180 local terms energy: -38.733122 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.826 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -102.667915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.756892 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.001 local terms energy: -33.008402 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -3.165 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -7.438 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -98.377680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.449016 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -22.280 Base-Backbone interact. energy: -0.276 local terms energy: -32.359460 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -5.898 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -101.676011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.676011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.802876 (E_RNA) where: Base-Base interactions energy: -65.178 where: short stacking energy: -29.808 Base-Backbone interact. energy: -0.597 local terms energy: -36.027683 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -6.984 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -85.470568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.470568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.675347 (E_RNA) where: Base-Base interactions energy: -59.582 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.624 local terms energy: -25.469605 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -4.770 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -2.327 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -96.152728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.152728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.152728 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -27.785 Base-Backbone interact. energy: -1.138 local terms energy: -29.354772 where: bonds (distance) C4'-P energy: -3.312 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -5.067 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: -0.000 (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: 37 Temperature: 1.300000 Total energy: -93.507783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.556830 (E_RNA) where: Base-Base interactions energy: -61.344 where: short stacking energy: -19.469 Base-Backbone interact. energy: -0.724 local terms energy: -31.488596 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.622 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -4.992 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: 37 Temperature: 1.350000 Total energy: -95.216674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.464379 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -26.209 Base-Backbone interact. energy: 0.074 local terms energy: -30.103087 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -4.596 flat angles C4'-P-C4' energy: -4.584 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -7.332 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -108.613730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.613730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.613730 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -31.706 Base-Backbone interact. energy: -1.071 local terms energy: -37.487262 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: -0.000 (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: 38 Temperature: 0.950000 Total energy: -106.777781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.777781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.777781 (E_RNA) where: Base-Base interactions energy: -72.401 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.836 local terms energy: -33.541226 where: bonds (distance) C4'-P energy: -4.623 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -8.497 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -107.235009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.235009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.326336 (E_RNA) where: Base-Base interactions energy: -70.827 where: short stacking energy: -28.555 Base-Backbone interact. energy: -1.948 local terms energy: -34.551498 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -6.861 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: 38 Temperature: 1.050000 Total energy: -103.474758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.523489 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -30.815 Base-Backbone interact. energy: -0.772 local terms energy: -31.854618 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -3.185 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -104.203254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.203254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.249255 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.114 local terms energy: -33.659545 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -5.965 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -96.898668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.898668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.917100 (E_RNA) where: Base-Base interactions energy: -64.650 where: short stacking energy: -26.930 Base-Backbone interact. energy: -0.002 local terms energy: -32.265327 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -7.600 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.806992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.806992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.806992 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.031 local terms energy: -30.816146 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.621 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -5.349 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -95.113578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.113578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.170356 (E_RNA) where: Base-Base interactions energy: -63.062 where: short stacking energy: -25.536 Base-Backbone interact. energy: -0.003 local terms energy: -32.105090 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -2.550 tors. eta vs tors. theta energy: -6.287 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -97.713382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.713382 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.251 local terms energy: -35.173779 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -5.416 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -94.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.002584 (E_RNA) where: Base-Base interactions energy: -63.467 where: short stacking energy: -19.160 Base-Backbone interact. energy: -0.597 local terms energy: -30.939147 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -3.007 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -9.094 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -105.932951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.932951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.932951 (E_RNA) where: Base-Base interactions energy: -66.970 where: short stacking energy: -28.010 Base-Backbone interact. energy: -1.609 local terms energy: -37.353673 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -8.099 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -107.695284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.695284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717980 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -29.005 Base-Backbone interact. energy: 0.297 local terms energy: -37.063535 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -7.981 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -109.142495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.142495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.142495 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -29.797 Base-Backbone interact. energy: -0.046 local terms energy: -37.913280 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.050000 Total energy: -104.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.174384 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.062 local terms energy: -33.574942 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -4.810 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -8.977 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: 39 Temperature: 1.100000 Total energy: -99.596454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.596454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.596786 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -27.543 Base-Backbone interact. energy: -0.650 local terms energy: -32.526376 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -102.035394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.035394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069588 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.361 local terms energy: -32.472929 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -2.680 tors. eta vs tors. theta energy: -7.278 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: 39 Temperature: 1.200000 Total energy: -98.965697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.079746 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.686 local terms energy: -32.225206 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -5.697 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -5.890 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -97.501229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.678494 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.573 local terms energy: -33.226914 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -5.951 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: 39 Temperature: 1.300000 Total energy: -97.782776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.782776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782776 (E_RNA) where: Base-Base interactions energy: -64.710 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.025 local terms energy: -33.047252 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: -0.000 (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: 39 Temperature: 1.350000 Total energy: -94.797315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.797315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.797315 (E_RNA) where: Base-Base interactions energy: -59.215 where: short stacking energy: -23.098 Base-Backbone interact. energy: -1.591 local terms energy: -33.990607 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -4.895 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -7.775 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -110.731403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.731403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.877086 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.763 local terms energy: -40.926256 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -108.103731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.145441 (E_RNA) where: Base-Base interactions energy: -71.363 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.471 local terms energy: -36.311066 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -102.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.583687 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -29.092 Base-Backbone interact. energy: -0.054 local terms energy: -33.810231 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -6.538 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -8.134 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -101.817298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817298 (E_RNA) where: Base-Base interactions energy: -65.921 where: short stacking energy: -25.877 Base-Backbone interact. energy: -1.275 local terms energy: -34.621486 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.100000 Total energy: -97.380585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.380585 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -23.602 Base-Backbone interact. energy: -0.010 local terms energy: -30.939905 where: bonds (distance) C4'-P energy: -5.116 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: -0.000 (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: 40 Temperature: 1.150000 Total energy: -102.543148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.543148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550615 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.495 local terms energy: -36.423859 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.247 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -8.599 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -100.118452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.118452 (E_RNA) where: Base-Base interactions energy: -69.482 where: short stacking energy: -28.170 Base-Backbone interact. energy: -1.577 local terms energy: -29.059071 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -4.602 flat angles P-C4'-P energy: -0.837 tors. eta vs tors. theta energy: -8.696 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -96.897651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036713 (E_RNA) where: Base-Base interactions energy: -68.148 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.400 local terms energy: -28.488229 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -2.107 tors. eta vs tors. theta energy: -5.017 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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -94.097961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.274279 (E_RNA) where: Base-Base interactions energy: -60.826 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.310 local terms energy: -33.138527 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -5.738 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -98.299891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.299891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.352080 (E_RNA) where: Base-Base interactions energy: -65.375 where: short stacking energy: -23.136 Base-Backbone interact. energy: 0.363 local terms energy: -33.339632 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -6.035 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.805364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.805364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831235 (E_RNA) where: Base-Base interactions energy: -70.667 where: short stacking energy: -28.973 Base-Backbone interact. energy: -0.000 local terms energy: -38.164027 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -9.810 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -104.103709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.103709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.136036 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.508 local terms energy: -37.055780 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -7.709 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -101.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.134913 (E_RNA) where: Base-Base interactions energy: -67.075 where: short stacking energy: -27.525 Base-Backbone interact. energy: -1.004 local terms energy: -33.056458 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.050000 Total energy: -104.769277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.769277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.776542 (E_RNA) where: Base-Base interactions energy: -69.388 where: short stacking energy: -27.239 Base-Backbone interact. energy: -0.014 local terms energy: -35.373913 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -7.227 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -96.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.399752 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -21.421 Base-Backbone interact. energy: -0.900 local terms energy: -32.901239 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -3.841 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.104854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.104854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.104854 (E_RNA) where: Base-Base interactions energy: -66.895 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.758 local terms energy: -30.452277 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -6.244 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -5.079 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -100.941698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.941698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.941698 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -24.962 Base-Backbone interact. energy: -1.050 local terms energy: -33.079156 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.250000 Total energy: -91.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540211 (E_RNA) where: Base-Base interactions energy: -61.789 where: short stacking energy: -23.515 Base-Backbone interact. energy: 1.392 local terms energy: -31.142698 where: bonds (distance) C4'-P energy: -5.886 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -6.022 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -93.982362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.982362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.982362 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -27.679 Base-Backbone interact. energy: -1.868 local terms energy: -25.013922 where: bonds (distance) C4'-P energy: -4.923 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -2.762 flat angles P-C4'-P energy: -2.689 tors. eta vs tors. theta energy: -7.639 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -86.655604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.655604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.705141 (E_RNA) where: Base-Base interactions energy: -61.853 where: short stacking energy: -21.921 Base-Backbone interact. energy: -1.223 local terms energy: -23.629169 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -6.025 flat angles C4'-P-C4' energy: -4.233 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -2.903 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -108.720815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720815 (E_RNA) where: Base-Base interactions energy: -70.983 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.118 local terms energy: -37.620183 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -8.146 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -109.618355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.618355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.655383 (E_RNA) where: Base-Base interactions energy: -69.737 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.743 local terms energy: -39.174763 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -99.727241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.769299 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.015 local terms energy: -34.131427 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -106.247998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247998 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.878 local terms energy: -36.025238 where: bonds (distance) C4'-P energy: -6.821 bonds (distance) P-C4' energy: -6.345 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.100000 Total energy: -94.958784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.958784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968270 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -31.466 Base-Backbone interact. energy: 0.971 local terms energy: -29.622466 where: bonds (distance) C4'-P energy: -2.881 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -4.717 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: 42 Temperature: 1.150000 Total energy: -104.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.300802 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.060 local terms energy: -33.785764 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -6.863 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -99.560437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658398 (E_RNA) where: Base-Base interactions energy: -65.354 where: short stacking energy: -25.567 Base-Backbone interact. energy: -0.055 local terms energy: -34.248749 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -87.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.637356 (E_RNA) where: Base-Base interactions energy: -60.566 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.109 local terms energy: -26.962245 where: bonds (distance) C4'-P energy: -7.617 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -2.670 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: 42 Temperature: 1.300000 Total energy: -90.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.584914 (E_RNA) where: Base-Base interactions energy: -61.561 where: short stacking energy: -26.848 Base-Backbone interact. energy: -0.022 local terms energy: -29.001972 where: bonds (distance) C4'-P energy: -5.422 bonds (distance) P-C4' energy: -4.914 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -4.965 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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -76.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.579797 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -23.526 Base-Backbone interact. energy: -0.104 local terms energy: -27.593882 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -3.927 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -6.293 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -107.496413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496413 (E_RNA) where: Base-Base interactions energy: -70.268 where: short stacking energy: -28.304 Base-Backbone interact. energy: -0.852 local terms energy: -36.376114 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -6.083 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: 43 Temperature: 0.950000 Total energy: -103.235542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.235542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.235542 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.329 local terms energy: -32.971704 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.000000 Total energy: -106.073639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.073639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.083736 (E_RNA) where: Base-Base interactions energy: -72.714 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.036 local terms energy: -33.334303 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -4.097 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -8.839 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -102.617834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.617834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.617834 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.054 local terms energy: -34.821602 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: -0.000 (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: 43 Temperature: 1.100000 Total energy: -103.028423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.028423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052582 (E_RNA) where: Base-Base interactions energy: -70.131 where: short stacking energy: -23.217 Base-Backbone interact. energy: -0.012 local terms energy: -32.910549 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -7.092 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -99.379237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.379237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.401496 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -22.200 Base-Backbone interact. energy: -0.006 local terms energy: -30.332016 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -6.245 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -6.738 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: 43 Temperature: 1.200000 Total energy: -94.160048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.323612 (E_RNA) where: Base-Base interactions energy: -58.298 where: short stacking energy: -24.312 Base-Backbone interact. energy: -0.619 local terms energy: -35.406686 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -84.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.937891 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -16.258 Base-Backbone interact. energy: -0.054 local terms energy: -26.547201 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -5.104 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -3.534 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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -89.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043901 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.123 local terms energy: -28.575593 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -3.143 flat angles C4'-P-C4' energy: -5.784 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.471 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -98.938671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.938671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.018395 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.000 local terms energy: -34.828641 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -8.137 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -105.496068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.496068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.533747 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.013 local terms energy: -35.373833 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -8.194 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: 44 Temperature: 0.950000 Total energy: -109.345673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.345673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.345673 (E_RNA) where: Base-Base interactions energy: -71.677 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.745 local terms energy: -36.924402 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.000000 Total energy: -109.600571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.600571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.600571 (E_RNA) where: Base-Base interactions energy: -71.131 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.280 local terms energy: -38.190024 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: -0.000 (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: 44 Temperature: 1.050000 Total energy: -99.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900084 (E_RNA) where: Base-Base interactions energy: -71.860 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.045 local terms energy: -27.995253 where: bonds (distance) C4'-P energy: -4.715 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -4.489 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -104.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.705651 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -31.871 Base-Backbone interact. energy: -0.334 local terms energy: -31.772014 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -4.611 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -7.374 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -97.634091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.634091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.650029 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.757 local terms energy: -33.697098 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -7.687 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: 44 Temperature: 1.200000 Total energy: -96.890874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.959717 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.024 local terms energy: -33.214093 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -5.839 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -6.036 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -101.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.897644 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.001 local terms energy: -28.441306 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -2.722 tors. eta vs tors. theta energy: -7.743 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -96.229904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242166 (E_RNA) where: Base-Base interactions energy: -61.048 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.611 local terms energy: -34.582747 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -5.395 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -8.107 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -87.798872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.798872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.798872 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.002 local terms energy: -30.150907 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -109.044458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.044458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078514 (E_RNA) where: Base-Base interactions energy: -71.673 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.938 local terms energy: -36.467733 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -104.571507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.623894 (E_RNA) where: Base-Base interactions energy: -68.867 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.009 local terms energy: -35.748486 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -8.761 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -102.612193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.612193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.621217 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -25.048 Base-Backbone interact. energy: -1.386 local terms energy: -31.062083 where: bonds (distance) C4'-P energy: -4.587 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -6.260 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: 45 Temperature: 1.050000 Total energy: -106.219265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.229059 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.000 local terms energy: -34.578938 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -8.765 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -106.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414712 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -28.577 Base-Backbone interact. energy: -1.607 local terms energy: -37.932131 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -7.398 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -99.988865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.988865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.988865 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.852 local terms energy: -30.084897 where: bonds (distance) C4'-P energy: -3.527 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.305 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (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: 45 Temperature: 1.200000 Total energy: -96.255324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.255324 (E_RNA) where: Base-Base interactions energy: -62.277 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.013 local terms energy: -33.965139 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -94.906512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906512 (E_RNA) where: Base-Base interactions energy: -63.454 where: short stacking energy: -23.267 Base-Backbone interact. energy: -1.277 local terms energy: -30.175452 where: bonds (distance) C4'-P energy: -3.710 bonds (distance) P-C4' energy: -5.767 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -6.595 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.658385 (E_RNA) where: Base-Base interactions energy: -64.281 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.006 local terms energy: -30.371594 where: bonds (distance) C4'-P energy: -4.152 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -7.055 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -83.598573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.598573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.606143 (E_RNA) where: Base-Base interactions energy: -51.243 where: short stacking energy: -21.235 Base-Backbone interact. energy: -0.328 local terms energy: -32.035152 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -110.242052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.242052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.313296 (E_RNA) where: Base-Base interactions energy: -70.494 where: short stacking energy: -31.338 Base-Backbone interact. energy: -1.295 local terms energy: -38.524382 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -107.494500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.494500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.514341 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -28.613 Base-Backbone interact. energy: -0.003 local terms energy: -38.208073 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -6.357 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -104.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.901146 (E_RNA) where: Base-Base interactions energy: -66.206 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.846 local terms energy: -37.849514 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -99.852177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.852177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.005594 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -31.054 Base-Backbone interact. energy: -0.269 local terms energy: -34.741634 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -106.780127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.780127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788526 (E_RNA) where: Base-Base interactions energy: -71.347 where: short stacking energy: -30.354 Base-Backbone interact. energy: -1.243 local terms energy: -34.198166 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -4.521 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -8.660 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -96.666301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.666301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695731 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.005 local terms energy: -32.536198 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -8.018 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -5.060 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -97.370591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.370591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.370591 (E_RNA) where: Base-Base interactions energy: -67.669 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.248 local terms energy: -29.454122 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -4.977 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -2.706 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.250000 Total energy: -97.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.927997 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.009 local terms energy: -31.386456 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.794 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -3.218 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: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -91.928713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.928713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.953980 (E_RNA) where: Base-Base interactions energy: -63.307 where: short stacking energy: -25.002 Base-Backbone interact. energy: -0.011 local terms energy: -28.635810 where: bonds (distance) C4'-P energy: -5.502 bonds (distance) P-C4' energy: -6.324 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -4.574 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: 46 Temperature: 1.350000 Total energy: -90.714415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.714415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.008737 (E_RNA) where: Base-Base interactions energy: -63.006 where: short stacking energy: -25.921 Base-Backbone interact. energy: -1.684 local terms energy: -26.319287 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -5.441 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -4.351 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.724578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.724578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.063762 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.211 local terms energy: -38.521663 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -7.488 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -105.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002105 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.555 local terms energy: -36.851815 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: -0.000 (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: 47 Temperature: 1.000000 Total energy: -101.847778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.847778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.924042 (E_RNA) where: Base-Base interactions energy: -68.267 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.495 local terms energy: -33.162421 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -8.010 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -106.541152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.557363 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -27.969 Base-Backbone interact. energy: -2.491 local terms energy: -35.534281 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.839 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -103.462235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.462235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.541591 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.056 local terms energy: -32.911771 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -8.315 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -97.055102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.055102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.064440 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -25.809 Base-Backbone interact. energy: -0.467 local terms energy: -31.488758 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -5.775 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: 47 Temperature: 1.200000 Total energy: -95.256471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.289259 (E_RNA) where: Base-Base interactions energy: -62.814 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.055 local terms energy: -32.420531 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -0.285 tors. eta vs tors. theta energy: -8.100 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -105.494208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.494208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.494208 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.044 local terms energy: -34.628232 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -9.283 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -102.286592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.382785 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -26.243 Base-Backbone interact. energy: -0.401 local terms energy: -35.136078 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -6.792 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -93.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579414 (E_RNA) where: Base-Base interactions energy: -64.430 where: short stacking energy: -22.313 Base-Backbone interact. energy: -0.002 local terms energy: -29.147805 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -3.814 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -108.646079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656289 (E_RNA) where: Base-Base interactions energy: -69.294 where: short stacking energy: -31.897 Base-Backbone interact. energy: -1.385 local terms energy: -37.977069 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -9.587 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: 48 Temperature: 0.950000 Total energy: -104.869641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869641 (E_RNA) where: Base-Base interactions energy: -68.805 where: short stacking energy: -27.401 Base-Backbone interact. energy: -0.654 local terms energy: -35.409770 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -107.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.739086 (E_RNA) where: Base-Base interactions energy: -75.393 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.055 local terms energy: -32.291133 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -5.083 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -104.383579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383579 (E_RNA) where: Base-Base interactions energy: -67.592 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.019 local terms energy: -36.773010 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: -0.000 (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: 48 Temperature: 1.100000 Total energy: -102.905552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.905552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.959833 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.001 local terms energy: -36.285365 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -96.242520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242520 (E_RNA) where: Base-Base interactions energy: -64.971 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.526 local terms energy: -30.745654 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -3.012 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.200000 Total energy: -94.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.550316 (E_RNA) where: Base-Base interactions energy: -60.163 where: short stacking energy: -23.018 Base-Backbone interact. energy: -1.457 local terms energy: -32.930600 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -5.216 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: 48 Temperature: 1.250000 Total energy: -97.881130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.881130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.881130 (E_RNA) where: Base-Base interactions energy: -65.351 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.817 local terms energy: -31.713169 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -5.622 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: -0.000 (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: 48 Temperature: 1.300000 Total energy: -97.617421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.826662 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -25.684 Base-Backbone interact. energy: -0.585 local terms energy: -32.591830 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -87.102353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.102353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.139656 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.309 local terms energy: -25.305876 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: 0.190 tors. eta vs tors. theta energy: -2.717 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -109.652393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.652393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660221 (E_RNA) where: Base-Base interactions energy: -74.500 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.004 local terms energy: -35.156318 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -9.044 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -103.598287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.598287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.631699 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -30.477 Base-Backbone interact. energy: -0.085 local terms energy: -31.219305 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -7.743 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -105.001226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.001226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.099885 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.830 local terms energy: -37.584389 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -5.774 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -99.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.581128 (E_RNA) where: Base-Base interactions energy: -65.539 where: short stacking energy: -26.060 Base-Backbone interact. energy: -0.021 local terms energy: -34.021442 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.569 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: 49 Temperature: 1.100000 Total energy: -99.710749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.710749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.802924 (E_RNA) where: Base-Base interactions energy: -64.529 where: short stacking energy: -28.604 Base-Backbone interact. energy: -0.111 local terms energy: -35.163453 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -7.090 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -102.810768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.872634 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.439 local terms energy: -34.998430 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.242 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -5.954 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -93.230817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.230817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.303022 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -21.129 Base-Backbone interact. energy: -0.094 local terms energy: -32.999930 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -99.417082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417082 (E_RNA) where: Base-Base interactions energy: -64.872 where: short stacking energy: -22.338 Base-Backbone interact. energy: -0.932 local terms energy: -33.613422 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -8.917 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -91.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.986776 (E_RNA) where: Base-Base interactions energy: -57.587 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.020 local terms energy: -34.380195 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -89.054016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.054016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.054016 (E_RNA) where: Base-Base interactions energy: -63.847 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.520 local terms energy: -24.687016 where: bonds (distance) C4'-P energy: -2.269 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -5.168 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -109.133578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.133578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.217176 (E_RNA) where: Base-Base interactions energy: -70.779 where: short stacking energy: -28.700 Base-Backbone interact. energy: -0.021 local terms energy: -38.417173 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -106.816439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816439 (E_RNA) where: Base-Base interactions energy: -73.143 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.289 local terms energy: -33.384506 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -8.239 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -101.679012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.679012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.763395 (E_RNA) where: Base-Base interactions energy: -66.937 where: short stacking energy: -26.169 Base-Backbone interact. energy: -0.882 local terms energy: -33.944583 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.875 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -7.549 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -101.348207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.436850 (E_RNA) where: Base-Base interactions energy: -70.575 where: short stacking energy: -30.079 Base-Backbone interact. energy: -0.008 local terms energy: -30.853262 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -6.217 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -6.207 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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -99.233900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.393471 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -27.014 Base-Backbone interact. energy: -0.619 local terms energy: -34.554508 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -8.680 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -101.792346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.792346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.827348 (E_RNA) where: Base-Base interactions energy: -68.853 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.030 local terms energy: -32.944539 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -5.696 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -9.168 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -100.099658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.099658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.225741 (E_RNA) where: Base-Base interactions energy: -63.348 where: short stacking energy: -27.547 Base-Backbone interact. energy: -0.009 local terms energy: -36.869116 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -97.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.120505 (E_RNA) where: Base-Base interactions energy: -61.284 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.903 local terms energy: -34.933234 where: bonds (distance) C4'-P energy: -4.152 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -8.882 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -88.718928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.787249 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.349 local terms energy: -28.752504 where: bonds (distance) C4'-P energy: -3.750 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -49.658200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.658200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.619199 (E_RNA) where: Base-Base interactions energy: -30.885 where: short stacking energy: -18.062 Base-Backbone interact. energy: -0.009 local terms energy: -22.725201 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -6.359 flat angles C4'-P-C4' energy: -4.850 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -108.592359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651445 (E_RNA) where: Base-Base interactions energy: -71.965 where: short stacking energy: -31.268 Base-Backbone interact. energy: -1.434 local terms energy: -35.252540 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -8.508 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -104.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.719009 (E_RNA) where: Base-Base interactions energy: -71.566 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.073 local terms energy: -33.079863 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -103.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678843 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.537 local terms energy: -32.366483 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -5.796 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -7.231 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: 51 Temperature: 1.050000 Total energy: -99.948423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.948423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.952423 (E_RNA) where: Base-Base interactions energy: -68.365 where: short stacking energy: -28.301 Base-Backbone interact. energy: -0.004 local terms energy: -31.583161 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -6.723 flat angles P-C4'-P energy: -1.586 tors. eta vs tors. theta energy: -7.543 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: 51 Temperature: 1.100000 Total energy: -102.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.464312 (E_RNA) where: Base-Base interactions energy: -67.576 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.196 local terms energy: -34.692460 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -7.247 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -96.348890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.348890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.348890 (E_RNA) where: Base-Base interactions energy: -65.648 where: short stacking energy: -26.462 Base-Backbone interact. energy: -0.045 local terms energy: -30.655401 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -3.814 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -8.862 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -98.057414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.075779 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -20.995 Base-Backbone interact. energy: -1.103 local terms energy: -35.746333 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -5.722 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -97.514916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.514916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.565059 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.519 local terms energy: -36.128950 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -5.235 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -94.873527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873527 (E_RNA) where: Base-Base interactions energy: -64.526 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.149 local terms energy: -30.198036 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.350000 Total energy: -95.096402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.096402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.147621 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -26.621 Base-Backbone interact. energy: -0.002 local terms energy: -29.277035 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -5.361 flat angles C4'-P-C4' energy: -5.226 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -8.256 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -113.505520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.505520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.505520 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.000 local terms energy: -42.172673 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: -0.000 (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: 52 Temperature: 0.950000 Total energy: -107.895389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.895389 (E_RNA) where: Base-Base interactions energy: -68.288 where: short stacking energy: -26.639 Base-Backbone interact. energy: -1.740 local terms energy: -37.867584 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -7.695 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -103.769352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.769352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.842641 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -29.322 Base-Backbone interact. energy: -0.001 local terms energy: -38.418376 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -7.613 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -104.865678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.865678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.888026 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.375 local terms energy: -35.907957 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.248 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: 52 Temperature: 1.100000 Total energy: -102.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.903181 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -24.431 Base-Backbone interact. energy: -0.496 local terms energy: -36.237872 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: -0.000 (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: 52 Temperature: 1.150000 Total energy: -109.097867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.133160 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -28.401 Base-Backbone interact. energy: -2.022 local terms energy: -36.579540 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -97.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.657253 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.746 local terms energy: -32.913027 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.186 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -6.598 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -93.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.401515 (E_RNA) where: Base-Base interactions energy: -60.377 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.164 local terms energy: -32.859590 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -7.726 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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -93.976424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.976424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.019521 (E_RNA) where: Base-Base interactions energy: -63.630 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.119 local terms energy: -30.270287 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -5.982 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -7.553 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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -90.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.069214 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.069 local terms energy: -30.771283 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -5.607 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -108.027332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.055914 (E_RNA) where: Base-Base interactions energy: -69.659 where: short stacking energy: -30.972 Base-Backbone interact. energy: -1.128 local terms energy: -37.268997 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -6.811 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -106.787383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787383 (E_RNA) where: Base-Base interactions energy: -68.913 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.343 local terms energy: -37.531179 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.000000 Total energy: -104.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615613 (E_RNA) where: Base-Base interactions energy: -67.748 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.001 local terms energy: -36.867030 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -7.325 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -106.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.062283 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.132 local terms energy: -35.821754 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -9.688 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -98.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.731654 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -28.951 Base-Backbone interact. energy: -1.181 local terms energy: -27.718004 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -4.399 flat angles P-C4'-P energy: -1.434 tors. eta vs tors. theta energy: -7.742 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -102.419115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.419115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.524649 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.445 local terms energy: -34.978796 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -5.630 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -101.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.146160 (E_RNA) where: Base-Base interactions energy: -68.638 where: short stacking energy: -30.591 Base-Backbone interact. energy: -0.000 local terms energy: -32.507859 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.314 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -93.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.117951 (E_RNA) where: Base-Base interactions energy: -65.198 where: short stacking energy: -25.506 Base-Backbone interact. energy: -0.001 local terms energy: -27.919693 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -5.399 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -96.571482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.571482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.586198 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.247 local terms energy: -30.226883 where: bonds (distance) C4'-P energy: -4.910 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -5.059 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.811298 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -24.184 Base-Backbone interact. energy: -0.214 local terms energy: -32.661844 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -0.105 tors. eta vs tors. theta energy: -6.307 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -110.406743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.406743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.406743 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -28.146 Base-Backbone interact. energy: 0.061 local terms energy: -40.750094 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -9.771 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -106.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.522142 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.865 local terms energy: -39.540635 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -8.977 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -107.839984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.839984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864160 (E_RNA) where: Base-Base interactions energy: -74.350 where: short stacking energy: -29.295 Base-Backbone interact. energy: -0.073 local terms energy: -33.441621 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -7.317 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -1.749 tors. eta vs tors. theta energy: -7.978 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: 54 Temperature: 1.050000 Total energy: -103.514453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537001 (E_RNA) where: Base-Base interactions energy: -66.921 where: short stacking energy: -25.273 Base-Backbone interact. energy: 0.126 local terms energy: -36.742718 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -7.383 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -101.499073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.499073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.599802 (E_RNA) where: Base-Base interactions energy: -65.777 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.484 local terms energy: -35.339610 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -6.014 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -101.911636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.911636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.982694 (E_RNA) where: Base-Base interactions energy: -68.067 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.637 local terms energy: -33.278606 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -7.267 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: 54 Temperature: 1.200000 Total energy: -102.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.076797 (E_RNA) where: Base-Base interactions energy: -69.047 where: short stacking energy: -31.059 Base-Backbone interact. energy: -0.711 local terms energy: -32.318908 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -2.329 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.250000 Total energy: -97.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.950949 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.001 local terms energy: -32.968466 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -5.152 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -94.182321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.182321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.189881 (E_RNA) where: Base-Base interactions energy: -62.780 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.002 local terms energy: -31.407821 where: bonds (distance) C4'-P energy: -3.700 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -90.921343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.921343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.058000 (E_RNA) where: Base-Base interactions energy: -60.521 where: short stacking energy: -24.139 Base-Backbone interact. energy: 0.673 local terms energy: -31.209810 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -1.989 tors. eta vs tors. theta energy: -6.546 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -106.949006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.949006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.014497 (E_RNA) where: Base-Base interactions energy: -70.205 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.979 local terms energy: -35.830154 where: bonds (distance) C4'-P energy: -5.742 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -6.843 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: 55 Temperature: 0.950000 Total energy: -107.311491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338033 (E_RNA) where: Base-Base interactions energy: -71.842 where: short stacking energy: -31.799 Base-Backbone interact. energy: -1.202 local terms energy: -34.293651 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -9.004 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -101.773327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.838954 (E_RNA) where: Base-Base interactions energy: -65.737 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.004 local terms energy: -36.097183 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -7.093 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: 55 Temperature: 1.050000 Total energy: -104.938951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938951 (E_RNA) where: Base-Base interactions energy: -68.363 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.002 local terms energy: -36.574684 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.834 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -9.894 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -97.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.995596 (E_RNA) where: Base-Base interactions energy: -63.233 where: short stacking energy: -21.953 Base-Backbone interact. energy: -1.497 local terms energy: -33.266021 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -6.494 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -97.650474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.650474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.072471 (E_RNA) where: Base-Base interactions energy: -65.420 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.584 local terms energy: -32.068351 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -102.501517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643417 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.812 local terms energy: -31.546682 where: bonds (distance) C4'-P energy: -4.847 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.973687 (E_RNA) where: Base-Base interactions energy: -66.926 where: short stacking energy: -26.119 Base-Backbone interact. energy: -1.732 local terms energy: -26.315555 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -93.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.973526 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -23.820 Base-Backbone interact. energy: -0.043 local terms energy: -31.775374 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -6.401 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -92.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.885163 (E_RNA) where: Base-Base interactions energy: -64.611 where: short stacking energy: -23.386 Base-Backbone interact. energy: -0.587 local terms energy: -27.686361 where: bonds (distance) C4'-P energy: -2.972 bonds (distance) P-C4' energy: -7.225 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -5.237 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -107.245901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.245901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.263861 (E_RNA) where: Base-Base interactions energy: -71.291 where: short stacking energy: -28.203 Base-Backbone interact. energy: -0.272 local terms energy: -35.700575 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -8.530 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -108.736505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.736505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736505 (E_RNA) where: Base-Base interactions energy: -69.129 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.938 local terms energy: -38.669592 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.419 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439309 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.851 local terms energy: -37.086962 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -8.729 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -104.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.708463 (E_RNA) where: Base-Base interactions energy: -68.597 where: short stacking energy: -25.751 Base-Backbone interact. energy: -1.256 local terms energy: -34.854841 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.523 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -104.377557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.406057 (E_RNA) where: Base-Base interactions energy: -67.096 where: short stacking energy: -26.998 Base-Backbone interact. energy: -0.293 local terms energy: -37.016833 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.606 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -7.381 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: 56 Temperature: 1.150000 Total energy: -101.553961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.553961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648670 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -29.191 Base-Backbone interact. energy: -0.971 local terms energy: -32.615501 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -5.122 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -102.545332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.545332 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.037 local terms energy: -29.088652 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -3.414 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.250000 Total energy: -91.633848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.633848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.695819 (E_RNA) where: Base-Base interactions energy: -63.862 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.431 local terms energy: -27.402724 where: bonds (distance) C4'-P energy: -4.306 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -91.458227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.483384 (E_RNA) where: Base-Base interactions energy: -64.138 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.284 local terms energy: -27.060480 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.585 flat angles C4'-P-C4' energy: -3.407 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -5.144 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -92.665138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.691489 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.775 local terms energy: -31.416582 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -2.850 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -6.071 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -107.972645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.972645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.972645 (E_RNA) where: Base-Base interactions energy: -73.076 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.003 local terms energy: -34.893720 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -7.960 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -104.604576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.604576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.660651 (E_RNA) where: Base-Base interactions energy: -70.670 where: short stacking energy: -30.043 Base-Backbone interact. energy: -1.605 local terms energy: -32.386188 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -5.627 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: 57 Temperature: 1.000000 Total energy: -105.430726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551423 (E_RNA) where: Base-Base interactions energy: -69.997 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.486 local terms energy: -35.068905 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -101.866540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.942503 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.521 local terms energy: -30.166246 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -4.589 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -6.232 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -102.683759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.683759 (E_RNA) where: Base-Base interactions energy: -65.683 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.603 local terms energy: -36.397097 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -7.776 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -99.782448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.782448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.878813 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -24.919 Base-Backbone interact. energy: -0.032 local terms energy: -33.239716 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -5.985 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -104.031554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.031554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059897 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -29.962 Base-Backbone interact. energy: -1.498 local terms energy: -31.038738 where: bonds (distance) C4'-P energy: -4.230 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -4.740 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -8.640 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -96.123412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.123412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.144931 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -21.063 Base-Backbone interact. energy: -0.905 local terms energy: -34.668779 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.395 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -5.236 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -98.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885996 (E_RNA) where: Base-Base interactions energy: -65.659 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.955 local terms energy: -32.272162 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -5.318 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -7.281 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697953 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.151 local terms energy: -31.739287 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -5.440 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -108.419973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.450219 (E_RNA) where: Base-Base interactions energy: -69.909 where: short stacking energy: -28.119 Base-Backbone interact. energy: -0.878 local terms energy: -37.663736 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -8.845 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: 58 Temperature: 0.950000 Total energy: -105.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.578498 (E_RNA) where: Base-Base interactions energy: -70.375 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.612 local terms energy: -34.591531 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -6.822 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -105.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.956915 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.001 local terms energy: -35.508623 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: -7.674 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -102.312388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.312388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.355353 (E_RNA) where: Base-Base interactions energy: -71.070 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.178 local terms energy: -31.107240 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -4.155 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -8.739 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -102.701294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.701294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.759438 (E_RNA) where: Base-Base interactions energy: -66.360 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.705 local terms energy: -35.694149 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.129 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -103.234844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.234844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.240198 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -31.276 Base-Backbone interact. energy: -1.125 local terms energy: -31.472376 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -7.719 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -98.709252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.709252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.743008 (E_RNA) where: Base-Base interactions energy: -65.094 where: short stacking energy: -26.513 Base-Backbone interact. energy: -0.215 local terms energy: -33.433458 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -2.240 tors. eta vs tors. theta energy: -6.008 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: 58 Temperature: 1.250000 Total energy: -94.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654826 (E_RNA) where: Base-Base interactions energy: -62.240 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.257 local terms energy: -32.157402 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -5.588 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -99.340487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.340487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.360885 (E_RNA) where: Base-Base interactions energy: -67.454 where: short stacking energy: -29.364 Base-Backbone interact. energy: -1.072 local terms energy: -30.835566 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -5.250 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -6.766 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -87.798772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.798772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.798772 (E_RNA) where: Base-Base interactions energy: -61.227 where: short stacking energy: -21.121 Base-Backbone interact. energy: -0.496 local terms energy: -26.075270 where: bonds (distance) C4'-P energy: -2.914 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -4.557 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -106.740386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.757621 (E_RNA) where: Base-Base interactions energy: -69.566 where: short stacking energy: -28.664 Base-Backbone interact. energy: -0.507 local terms energy: -36.684663 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -7.883 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -108.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.924235 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -28.905 Base-Backbone interact. energy: -1.710 local terms energy: -37.438301 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -9.634 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -107.674930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674930 (E_RNA) where: Base-Base interactions energy: -72.893 where: short stacking energy: -31.976 Base-Backbone interact. energy: -1.419 local terms energy: -33.363448 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -5.815 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: -0.000 (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: 59 Temperature: 1.050000 Total energy: -103.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.136286 (E_RNA) where: Base-Base interactions energy: -66.775 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.001 local terms energy: -36.359809 where: bonds (distance) C4'-P energy: -5.788 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -8.771 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -105.671315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.671563 (E_RNA) where: Base-Base interactions energy: -75.098 where: short stacking energy: -32.897 Base-Backbone interact. energy: 0.361 local terms energy: -30.934086 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -3.741 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.150000 Total energy: -102.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873030 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.041 local terms energy: -34.121478 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -6.597 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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -102.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592819 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.562 local terms energy: -37.357236 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -7.028 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -93.922468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.922468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951866 (E_RNA) where: Base-Base interactions energy: -57.210 where: short stacking energy: -19.455 Base-Backbone interact. energy: -0.626 local terms energy: -36.116042 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -5.515 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -95.478053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.478053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.569423 (E_RNA) where: Base-Base interactions energy: -65.670 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.001 local terms energy: -29.898071 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.967 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -85.879725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.879725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.879725 (E_RNA) where: Base-Base interactions energy: -56.323 where: short stacking energy: -20.089 Base-Backbone interact. energy: -0.100 local terms energy: -29.457558 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.061 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: -0.000 (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: 60 Temperature: 0.900000 Total energy: -108.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.776135 (E_RNA) where: Base-Base interactions energy: -72.048 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.031 local terms energy: -36.697203 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -7.934 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -104.473246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.473246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609962 (E_RNA) where: Base-Base interactions energy: -66.171 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.563 local terms energy: -37.875606 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -5.916 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -107.041854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103901 (E_RNA) where: Base-Base interactions energy: -67.428 where: short stacking energy: -29.919 Base-Backbone interact. energy: -1.930 local terms energy: -37.746030 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -7.921 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -100.818226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.818226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.855146 (E_RNA) where: Base-Base interactions energy: -67.244 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.148 local terms energy: -33.463463 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -6.742 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -6.522 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -101.089938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.089938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.089938 (E_RNA) where: Base-Base interactions energy: -64.729 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.895 local terms energy: -35.465843 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -7.839 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -100.395934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452435 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.018 local terms energy: -35.169740 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -7.710 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -100.175905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.304518 (E_RNA) where: Base-Base interactions energy: -65.182 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.043 local terms energy: -35.079003 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -7.158 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -95.309504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.309504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.334167 (E_RNA) where: Base-Base interactions energy: -62.379 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.000 local terms energy: -32.954414 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -3.930 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -94.109225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.255805 (E_RNA) where: Base-Base interactions energy: -63.822 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.000 local terms energy: -30.433277 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -7.784 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -93.116463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.116463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.156818 (E_RNA) where: Base-Base interactions energy: -67.115 where: short stacking energy: -24.948 Base-Backbone interact. energy: -0.004 local terms energy: -26.038276 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -7.296 flat angles C4'-P-C4' energy: -5.186 flat angles P-C4'-P energy: 1.217 tors. eta vs tors. theta energy: -7.194 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: 61 Temperature: 0.900000 Total energy: -110.999872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.999872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059991 (E_RNA) where: Base-Base interactions energy: -74.387 where: short stacking energy: -30.744 Base-Backbone interact. energy: -2.255 local terms energy: -34.418113 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -107.065291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.129568 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -29.351 Base-Backbone interact. energy: -1.068 local terms energy: -36.283196 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -7.382 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: 61 Temperature: 1.000000 Total energy: -107.008846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.008846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.085816 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -22.932 Base-Backbone interact. energy: -0.119 local terms energy: -37.835284 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -8.622 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -106.862168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862168 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -30.909 Base-Backbone interact. energy: -1.774 local terms energy: -33.889790 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -4.409 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: -0.000 (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: 61 Temperature: 1.100000 Total energy: -99.239837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.239837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281463 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.001 local terms energy: -31.873792 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -101.703805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.703805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.786318 (E_RNA) where: Base-Base interactions energy: -71.234 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.016 local terms energy: -30.535788 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -5.636 flat angles C4'-P-C4' energy: -3.848 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -9.185 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -99.303867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.312247 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.866 local terms energy: -28.311355 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -2.304 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -6.050 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: 61 Temperature: 1.250000 Total energy: -98.836131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.836131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.902155 (E_RNA) where: Base-Base interactions energy: -61.032 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.669 local terms energy: -37.201216 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -90.282169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.282169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290247 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -22.200 Base-Backbone interact. energy: -1.056 local terms energy: -33.108770 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -7.223 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -93.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.963050 (E_RNA) where: Base-Base interactions energy: -70.991 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.406 local terms energy: -22.565864 where: bonds (distance) C4'-P energy: -3.158 bonds (distance) P-C4' energy: -4.290 flat angles C4'-P-C4' energy: -4.601 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -7.979 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -111.271000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.271000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.342639 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -30.120 Base-Backbone interact. energy: -1.295 local terms energy: -38.817892 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -102.675138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.715460 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.001 local terms energy: -36.235806 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -6.100 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -108.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.939297 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -28.393 Base-Backbone interact. energy: -1.093 local terms energy: -33.665079 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -5.767 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.575 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -106.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.706026 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -29.249 Base-Backbone interact. energy: -0.941 local terms energy: -34.165347 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -5.702 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -103.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305427 (E_RNA) where: Base-Base interactions energy: -68.186 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.860 local terms energy: -34.259252 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.150000 Total energy: -97.978464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.978464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.983392 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -25.120 Base-Backbone interact. energy: 1.423 local terms energy: -35.163061 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -5.062 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -93.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.890777 (E_RNA) where: Base-Base interactions energy: -61.862 where: short stacking energy: -21.881 Base-Backbone interact. energy: -0.012 local terms energy: -32.016842 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -4.948 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -96.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397476 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.004 local terms energy: -31.891939 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.535 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -5.767 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -95.363697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.363697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.363697 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -22.688 Base-Backbone interact. energy: -0.254 local terms energy: -30.805540 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -5.515 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -96.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.612576 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -24.578 Base-Backbone interact. energy: -0.000 local terms energy: -31.931449 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -7.118 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -110.429620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.429620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.429620 (E_RNA) where: Base-Base interactions energy: -71.844 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.701 local terms energy: -37.884446 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -6.894 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -105.878670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.878670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009548 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.989 Base-Backbone interact. energy: -1.906 local terms energy: -35.267701 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -6.005 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: 63 Temperature: 1.000000 Total energy: -104.769748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.892069 (E_RNA) where: Base-Base interactions energy: -67.173 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.001 local terms energy: -37.718290 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -7.055 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -106.413725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.413725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418696 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.035 local terms energy: -34.556116 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.621 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -8.843 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -99.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.939501 (E_RNA) where: Base-Base interactions energy: -61.783 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.420 local terms energy: -37.736199 where: bonds (distance) C4'-P energy: -6.097 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.437196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.437196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497151 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -28.344 Base-Backbone interact. energy: -1.914 local terms energy: -34.833181 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -93.166804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.166804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.202664 (E_RNA) where: Base-Base interactions energy: -65.842 where: short stacking energy: -25.055 Base-Backbone interact. energy: -0.508 local terms energy: -26.852626 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -4.250 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: 0.115 tors. eta vs tors. theta energy: -7.154 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -96.224170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.224170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234329 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -24.280 Base-Backbone interact. energy: -0.001 local terms energy: -35.508589 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -7.962 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -89.930771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.930771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.971483 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.709 local terms energy: -26.724215 where: bonds (distance) C4'-P energy: -5.592 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -4.257 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -97.293689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.293689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.396646 (E_RNA) where: Base-Base interactions energy: -69.277 where: short stacking energy: -24.026 Base-Backbone interact. energy: -0.033 local terms energy: -28.086766 where: bonds (distance) C4'-P energy: -4.202 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -0.359 tors. eta vs tors. theta energy: -7.453 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -110.301779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536437 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -29.482 Base-Backbone interact. energy: -1.255 local terms energy: -37.631743 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -103.583200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.583200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594588 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -30.103 Base-Backbone interact. energy: -1.083 local terms energy: -33.106019 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -5.376 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -7.828 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: 64 Temperature: 1.000000 Total energy: -105.780125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.780125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.780125 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -25.621 Base-Backbone interact. energy: -1.690 local terms energy: -34.912537 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -4.537 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -7.788 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -104.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096196 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.880 local terms energy: -32.963797 where: bonds (distance) C4'-P energy: -5.721 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.100000 Total energy: -98.952836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.952836 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.005 local terms energy: -33.204245 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.788 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.150000 Total energy: -100.487376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.487376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.487376 (E_RNA) where: Base-Base interactions energy: -65.419 where: short stacking energy: -22.652 Base-Backbone interact. energy: -1.001 local terms energy: -34.067271 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -5.335 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -101.492442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.492442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.575733 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.007 local terms energy: -33.499053 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -95.642815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.642815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816175 (E_RNA) where: Base-Base interactions energy: -60.600 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.000 local terms energy: -35.215707 where: bonds (distance) C4'-P energy: -5.779 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -7.192 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -100.118133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.157924 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.000 local terms energy: -33.898454 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -7.983 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -92.263800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.263800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414255 (E_RNA) where: Base-Base interactions energy: -63.849 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.763 local terms energy: -27.802316 where: bonds (distance) C4'-P energy: -4.010 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -4.480 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -5.915 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -105.412164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.412164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.469269 (E_RNA) where: Base-Base interactions energy: -72.767 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.003 local terms energy: -32.699795 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.245 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -6.718 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: 65 Temperature: 0.950000 Total energy: -103.860275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.860275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860275 (E_RNA) where: Base-Base interactions energy: -64.372 where: short stacking energy: -28.495 Base-Backbone interact. energy: -1.799 local terms energy: -37.689216 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -7.672 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -102.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.746133 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.492 local terms energy: -31.387006 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -105.323816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.356593 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -26.779 Base-Backbone interact. energy: -1.291 local terms energy: -36.428598 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -7.021 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -97.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544642 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -24.971 Base-Backbone interact. energy: -1.053 local terms energy: -31.184422 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -5.579 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -101.803886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.803886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.015983 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -28.361 Base-Backbone interact. energy: -0.327 local terms energy: -33.225320 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -7.454 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: 65 Temperature: 1.200000 Total energy: -97.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.873245 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.201 local terms energy: -30.178387 where: bonds (distance) C4'-P energy: -5.037 bonds (distance) P-C4' energy: -7.231 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.543388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.543388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.571675 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -25.575 Base-Backbone interact. energy: -1.119 local terms energy: -31.025606 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -5.833 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -3.712 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -93.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295570 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -20.867 Base-Backbone interact. energy: -2.004 local terms energy: -33.665506 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -5.357 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -91.311465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.311465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494300 (E_RNA) where: Base-Base interactions energy: -60.079 where: short stacking energy: -28.502 Base-Backbone interact. energy: -0.001 local terms energy: -31.414574 where: bonds (distance) C4'-P energy: -5.415 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -6.608 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: 66 Temperature: 0.900000 Total energy: -106.121943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121943 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -26.432 Base-Backbone interact. energy: -1.474 local terms energy: -36.237467 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 0.950000 Total energy: -105.472485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472485 (E_RNA) where: Base-Base interactions energy: -70.468 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.006 local terms energy: -34.998358 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -105.389062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.483564 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.000 local terms energy: -34.531794 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -6.355 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -105.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.419591 (E_RNA) where: Base-Base interactions energy: -67.366 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.056 local terms energy: -37.996914 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -95.443663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.443663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.443663 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -24.327 Base-Backbone interact. energy: -0.374 local terms energy: -29.889557 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -1.648 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: -0.000 (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: 66 Temperature: 1.150000 Total energy: -101.301251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.301251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.301251 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -27.312 Base-Backbone interact. energy: -0.406 local terms energy: -32.349059 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -6.987 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -96.043824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.043824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.066638 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -23.133 Base-Backbone interact. energy: -0.747 local terms energy: -31.831606 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.437 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -7.421 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -98.127353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174716 (E_RNA) where: Base-Base interactions energy: -63.648 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.253 local terms energy: -34.273531 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -6.040 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: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -87.355140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.355140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.355140 (E_RNA) where: Base-Base interactions energy: -59.010 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.428 local terms energy: -27.917130 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -6.819 flat angles C4'-P-C4' energy: -4.926 flat angles P-C4'-P energy: -1.948 tors. eta vs tors. theta energy: -6.960 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -89.452362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.452362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470856 (E_RNA) where: Base-Base interactions energy: -61.089 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.535 local terms energy: -27.846027 where: bonds (distance) C4'-P energy: -2.989 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -2.128 tors. eta vs tors. theta energy: -7.009 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: 67 Temperature: 0.900000 Total energy: -109.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.627408 (E_RNA) where: Base-Base interactions energy: -72.224 where: short stacking energy: -29.939 Base-Backbone interact. energy: -1.368 local terms energy: -36.035471 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.511 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -6.723 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -106.360453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360453 (E_RNA) where: Base-Base interactions energy: -70.226 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.082 local terms energy: -36.052354 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -6.079 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -108.548525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.548525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.653809 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -29.179 Base-Backbone interact. energy: -1.519 local terms energy: -37.251652 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -108.519977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.519977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568850 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -30.439 Base-Backbone interact. energy: -1.470 local terms energy: -31.638400 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -7.292 flat angles C4'-P-C4' energy: -5.189 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -7.769 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -99.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529938 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -26.046 Base-Backbone interact. energy: -0.007 local terms energy: -32.611251 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.321 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.854 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -99.338852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.420346 (E_RNA) where: Base-Base interactions energy: -68.142 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.014 local terms energy: -31.264592 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.324 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -5.983 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -94.592195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.592195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597816 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.013 local terms energy: -30.934324 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -5.217 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -94.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.769929 (E_RNA) where: Base-Base interactions energy: -60.253 where: short stacking energy: -20.129 Base-Backbone interact. energy: -0.694 local terms energy: -33.823098 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -5.699 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -5.844 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -96.953903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.953903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.225137 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.454 local terms energy: -33.283256 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -6.036 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -98.171719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.171719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.319618 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -29.024 Base-Backbone interact. energy: -0.713 local terms energy: -31.020424 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -5.091 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -7.159 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.704791 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -26.632 Base-Backbone interact. energy: -0.640 local terms energy: -33.359438 where: bonds (distance) C4'-P energy: -8.200 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -8.151 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: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -108.027602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.055597 (E_RNA) where: Base-Base interactions energy: -71.694 where: short stacking energy: -29.824 Base-Backbone interact. energy: -1.741 local terms energy: -34.620890 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -6.755 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -105.358592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.358592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.358592 (E_RNA) where: Base-Base interactions energy: -68.215 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.000 local terms energy: -37.143623 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: -0.000 (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: 68 Temperature: 1.050000 Total energy: -100.132959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.132959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.140785 (E_RNA) where: Base-Base interactions energy: -66.861 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.634 local terms energy: -32.645909 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -5.791 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: 68 Temperature: 1.100000 Total energy: -101.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.287520 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.008 local terms energy: -33.700866 where: bonds (distance) C4'-P energy: -6.391 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -7.511 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: 68 Temperature: 1.150000 Total energy: -101.627477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.627477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.662363 (E_RNA) where: Base-Base interactions energy: -65.186 where: short stacking energy: -25.548 Base-Backbone interact. energy: -0.717 local terms energy: -35.759486 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -99.238520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.238520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.290700 (E_RNA) where: Base-Base interactions energy: -62.721 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.000 local terms energy: -36.569762 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -6.466 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -98.268794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.268794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338228 (E_RNA) where: Base-Base interactions energy: -67.529 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.000 local terms energy: -30.809116 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -5.689 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -7.354 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -88.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.589520 (E_RNA) where: Base-Base interactions energy: -61.713 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.376 local terms energy: -26.500077 where: bonds (distance) C4'-P energy: -4.533 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -3.482 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -88.093461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.093461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.161994 (E_RNA) where: Base-Base interactions energy: -58.095 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.000 local terms energy: -30.067043 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -5.486 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -4.522 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -106.296169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296169 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -30.599 Base-Backbone interact. energy: -0.230 local terms energy: -36.362169 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -7.833 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -106.759318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.759318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.907789 (E_RNA) where: Base-Base interactions energy: -66.723 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.097 local terms energy: -40.087508 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -8.499 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -107.507440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.510832 (E_RNA) where: Base-Base interactions energy: -73.835 where: short stacking energy: -30.117 Base-Backbone interact. energy: -0.873 local terms energy: -32.802401 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -103.964785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.964785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964785 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -24.632 Base-Backbone interact. energy: -0.493 local terms energy: -36.642163 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: -0.000 (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: 69 Temperature: 1.100000 Total energy: -101.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.035891 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -24.266 Base-Backbone interact. energy: -0.369 local terms energy: -32.950269 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -101.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.878060 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.000 local terms energy: -31.489250 where: bonds (distance) C4'-P energy: -3.345 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -7.302 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -98.119137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.119137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.248656 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -23.982 Base-Backbone interact. energy: 0.001 local terms energy: -38.260149 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -9.347 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -92.228142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.228142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.274208 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -21.190 Base-Backbone interact. energy: -1.166 local terms energy: -26.730652 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -5.236 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: -5.249 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.417283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.417283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.417283 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -27.610 Base-Backbone interact. energy: -0.124 local terms energy: -27.081044 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -6.079 flat angles C4'-P-C4' energy: -3.825 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -85.666113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.666113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.990046 (E_RNA) where: Base-Base interactions energy: -53.527 where: short stacking energy: -25.044 Base-Backbone interact. energy: -0.016 local terms energy: -32.447457 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -4.762 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -107.151647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.151647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153074 (E_RNA) where: Base-Base interactions energy: -71.069 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.575 local terms energy: -35.509637 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -2.837 tors. eta vs tors. theta energy: -10.102 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -105.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746558 (E_RNA) where: Base-Base interactions energy: -68.726 where: short stacking energy: -28.423 Base-Backbone interact. energy: -1.548 local terms energy: -35.473345 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -6.023 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716271 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -30.868 Base-Backbone interact. energy: -1.105 local terms energy: -33.571980 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -7.002 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -105.140153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.140153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.168123 (E_RNA) where: Base-Base interactions energy: -70.005 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.000 local terms energy: -35.162741 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -7.760 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: 70 Temperature: 1.100000 Total energy: -99.054398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.116626 (E_RNA) where: Base-Base interactions energy: -68.472 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.860 local terms energy: -29.785040 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -5.709 flat angles C4'-P-C4' energy: -5.396 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -7.076 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -108.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.514240 (E_RNA) where: Base-Base interactions energy: -70.438 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.511 local terms energy: -37.565141 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -9.385 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -97.726962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.726962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.748338 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.023 local terms energy: -32.548004 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -5.612 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -90.294787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.554851 (E_RNA) where: Base-Base interactions energy: -57.004 where: short stacking energy: -20.297 Base-Backbone interact. energy: -0.353 local terms energy: -33.198223 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -9.201 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -90.901755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.901755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.936053 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.644 local terms energy: -28.409456 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -5.952 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -4.069 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -88.630577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.630577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.723034 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.631 local terms energy: -29.235338 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -1.033 tors. eta vs tors. theta energy: -6.862 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -104.576306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.576306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612026 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -23.880 Base-Backbone interact. energy: -0.109 local terms energy: -34.875693 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -6.287 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: 71 Temperature: 0.950000 Total energy: -105.249800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.249800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296333 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.005 local terms energy: -39.259591 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -7.953 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -108.528108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.528108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538934 (E_RNA) where: Base-Base interactions energy: -70.850 where: short stacking energy: -30.746 Base-Backbone interact. energy: -1.677 local terms energy: -36.012621 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.141 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: 71 Temperature: 1.050000 Total energy: -102.347713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.347713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.369955 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.392 local terms energy: -32.333895 where: bonds (distance) C4'-P energy: -4.972 bonds (distance) P-C4' energy: -6.792 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -6.103 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -97.452535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.452535 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -20.675 Base-Backbone interact. energy: -1.293 local terms energy: -31.595489 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.400 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.150000 Total energy: -97.459094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.459094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.459691 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.025 local terms energy: -29.545650 where: bonds (distance) C4'-P energy: -4.550 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -4.669 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -95.932323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946459 (E_RNA) where: Base-Base interactions energy: -57.316 where: short stacking energy: -21.622 Base-Backbone interact. energy: -2.078 local terms energy: -36.552456 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -6.934 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -97.722716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.800485 (E_RNA) where: Base-Base interactions energy: -61.004 where: short stacking energy: -25.442 Base-Backbone interact. energy: -0.000 local terms energy: -36.796396 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -8.495 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -92.997919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.997919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.308630 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.000 local terms energy: -31.067262 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -89.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.219764 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.642 local terms energy: -30.978332 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -106.420707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.420707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.420707 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.587 local terms energy: -36.615679 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -0.000 (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: 72 Temperature: 0.950000 Total energy: -104.595979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.595979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.753984 (E_RNA) where: Base-Base interactions energy: -67.790 where: short stacking energy: -33.400 Base-Backbone interact. energy: 0.303 local terms energy: -37.267009 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -111.713147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.713147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.713147 (E_RNA) where: Base-Base interactions energy: -72.730 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.293 local terms energy: -38.690910 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: -0.000 (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: 72 Temperature: 1.050000 Total energy: -109.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.232357 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -27.744 Base-Backbone interact. energy: -1.484 local terms energy: -38.240136 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -5.643 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -9.248 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -102.543697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.543697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.543697 (E_RNA) where: Base-Base interactions energy: -71.408 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.767 local terms energy: -30.368390 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -5.882 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -6.139 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -98.282547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.282547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.713630 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.000 local terms energy: -35.122413 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -98.790789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.790789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860213 (E_RNA) where: Base-Base interactions energy: -65.692 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.129 local terms energy: -33.039821 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -7.083 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -91.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.627110 (E_RNA) where: Base-Base interactions energy: -66.436 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.686 local terms energy: -24.505271 where: bonds (distance) C4'-P energy: -1.702 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -2.242 tors. eta vs tors. theta energy: -4.140 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -96.867920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.867920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.898036 (E_RNA) where: Base-Base interactions energy: -62.923 where: short stacking energy: -29.035 Base-Backbone interact. energy: 0.173 local terms energy: -34.147794 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.546 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -6.025 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: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -87.159072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.222693 (E_RNA) where: Base-Base interactions energy: -56.810 where: short stacking energy: -24.742 Base-Backbone interact. energy: -0.007 local terms energy: -30.406380 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.213 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -5.833 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -106.112159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.112159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.112159 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.000 local terms energy: -37.912995 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -8.559 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -104.085549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.085549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090015 (E_RNA) where: Base-Base interactions energy: -71.333 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.036 local terms energy: -32.721192 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -5.727 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -104.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.899342 (E_RNA) where: Base-Base interactions energy: -70.658 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.000 local terms energy: -34.240780 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -6.403 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: 73 Temperature: 1.050000 Total energy: -105.406069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.406069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.416531 (E_RNA) where: Base-Base interactions energy: -68.812 where: short stacking energy: -28.110 Base-Backbone interact. energy: -1.417 local terms energy: -35.187832 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.974552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.974552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.013729 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.165 local terms energy: -34.383232 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -4.594 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -8.056 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -99.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095367 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -27.720 Base-Backbone interact. energy: -1.591 local terms energy: -34.417523 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -94.222323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.222323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.271852 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.000 local terms energy: -29.215695 where: bonds (distance) C4'-P energy: -5.025 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -7.950 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -103.279975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317463 (E_RNA) where: Base-Base interactions energy: -67.242 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.039 local terms energy: -36.036642 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -93.598256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.598256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.615207 (E_RNA) where: Base-Base interactions energy: -66.434 where: short stacking energy: -22.371 Base-Backbone interact. energy: 0.531 local terms energy: -27.712343 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -2.990 tors. eta vs tors. theta energy: -3.075 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -90.690293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.690293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.812753 (E_RNA) where: Base-Base interactions energy: -62.172 where: short stacking energy: -20.928 Base-Backbone interact. energy: -1.025 local terms energy: -27.615250 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -7.413 flat angles C4'-P-C4' energy: -5.004 flat angles P-C4'-P energy: -2.959 tors. eta vs tors. theta energy: -5.776 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -112.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.105641 (E_RNA) where: Base-Base interactions energy: -73.636 where: short stacking energy: -30.941 Base-Backbone interact. energy: -1.077 local terms energy: -37.392562 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: -0.000 (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: 74 Temperature: 0.950000 Total energy: -106.652632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652632 (E_RNA) where: Base-Base interactions energy: -68.018 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.620 local terms energy: -38.015411 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.000000 Total energy: -104.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.497292 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -28.829 Base-Backbone interact. energy: -1.872 local terms energy: -31.677979 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -102.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952207 (E_RNA) where: Base-Base interactions energy: -70.367 where: short stacking energy: -30.308 Base-Backbone interact. energy: -1.904 local terms energy: -30.681880 where: bonds (distance) C4'-P energy: -4.416 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -6.278 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: 74 Temperature: 1.100000 Total energy: -101.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.663078 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -23.840 Base-Backbone interact. energy: -0.002 local terms energy: -34.285482 where: bonds (distance) C4'-P energy: -1.814 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -8.860 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -102.781844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.781844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.801359 (E_RNA) where: Base-Base interactions energy: -73.461 where: short stacking energy: -30.133 Base-Backbone interact. energy: 0.963 local terms energy: -30.302597 where: bonds (distance) C4'-P energy: -6.615 bonds (distance) P-C4' energy: -2.960 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -7.080 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -96.100337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.100337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.140902 (E_RNA) where: Base-Base interactions energy: -66.371 where: short stacking energy: -25.591 Base-Backbone interact. energy: -0.430 local terms energy: -29.339286 where: bonds (distance) C4'-P energy: -3.610 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -5.652 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -97.983018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.983018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.093824 (E_RNA) where: Base-Base interactions energy: -63.320 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.325 local terms energy: -34.449289 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.526 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -7.836 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -94.566360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.566360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.590574 (E_RNA) where: Base-Base interactions energy: -63.940 where: short stacking energy: -22.193 Base-Backbone interact. energy: -1.179 local terms energy: -29.471907 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -5.557 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -5.638 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.193181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.193181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.309401 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -19.478 Base-Backbone interact. energy: -0.094 local terms energy: -30.934566 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -108.006905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.006905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.006905 (E_RNA) where: Base-Base interactions energy: -74.611 where: short stacking energy: -32.449 Base-Backbone interact. energy: -1.073 local terms energy: -32.322882 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.107 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -6.318 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -107.278414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.278414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.278414 (E_RNA) where: Base-Base interactions energy: -72.699 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.042 local terms energy: -34.537964 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.000000 Total energy: -102.271086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.271086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.271202 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.906 local terms energy: -35.280617 where: bonds (distance) C4'-P energy: -6.821 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -7.243 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -103.068458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.068458 (E_RNA) where: Base-Base interactions energy: -69.614 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.000 local terms energy: -33.454349 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -1.382 tors. eta vs tors. theta energy: -7.932 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -101.730904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.730904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846856 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.751 local terms energy: -31.979909 where: bonds (distance) C4'-P energy: -5.418 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -6.977 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -100.100843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.100843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.212831 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.308 local terms energy: -33.150068 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -4.467 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -7.449 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -96.952243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.952243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.024420 (E_RNA) where: Base-Base interactions energy: -63.988 where: short stacking energy: -28.188 Base-Backbone interact. energy: -1.696 local terms energy: -31.340390 where: bonds (distance) C4'-P energy: -4.321 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -95.512679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.512679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557031 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -21.947 Base-Backbone interact. energy: -0.123 local terms energy: -32.604688 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -4.546 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -97.578550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.578550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.578550 (E_RNA) where: Base-Base interactions energy: -64.726 where: short stacking energy: -24.206 Base-Backbone interact. energy: -1.545 local terms energy: -31.307975 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.068 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.350000 Total energy: -90.473909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.473909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.578965 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.002 local terms energy: -29.328102 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -2.531 tors. eta vs tors. theta energy: -5.135 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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -110.666949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.666949 (E_RNA) where: Base-Base interactions energy: -73.646 where: short stacking energy: -32.730 Base-Backbone interact. energy: -2.017 local terms energy: -35.004362 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -5.924 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: -0.000 (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: 76 Temperature: 0.950000 Total energy: -106.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.799249 (E_RNA) where: Base-Base interactions energy: -71.270 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.000 local terms energy: -35.529305 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.395 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.000000 Total energy: -105.707365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707365 (E_RNA) where: Base-Base interactions energy: -70.918 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.078 local terms energy: -34.711183 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -7.227 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -104.660420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.660420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.660420 (E_RNA) where: Base-Base interactions energy: -68.085 where: short stacking energy: -24.717 Base-Backbone interact. energy: -0.001 local terms energy: -36.574350 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: -0.000 (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: 76 Temperature: 1.100000 Total energy: -106.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.110819 (E_RNA) where: Base-Base interactions energy: -73.445 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.296 local terms energy: -32.370232 where: bonds (distance) C4'-P energy: -6.169 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: -0.000 (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: 76 Temperature: 1.150000 Total energy: -101.439693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.439693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.537061 (E_RNA) where: Base-Base interactions energy: -72.018 where: short stacking energy: -31.754 Base-Backbone interact. energy: -1.031 local terms energy: -28.488042 where: bonds (distance) C4'-P energy: -6.172 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -2.123 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -97.036114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.036114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177984 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -29.153 Base-Backbone interact. energy: -0.005 local terms energy: -31.487519 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -4.760 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -90.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.518789 (E_RNA) where: Base-Base interactions energy: -60.357 where: short stacking energy: -23.912 Base-Backbone interact. energy: -0.003 local terms energy: -30.159041 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -5.735 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -95.271162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.271162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438382 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.017 local terms energy: -32.335236 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -6.784 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -88.816412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.816412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.826981 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.034 local terms energy: -30.333608 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -4.813 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -107.032447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.038981 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -29.782 Base-Backbone interact. energy: -1.682 local terms energy: -33.772713 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -8.337 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -108.026712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.045700 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -29.012 Base-Backbone interact. energy: -1.310 local terms energy: -37.626234 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -9.656 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: 77 Temperature: 1.000000 Total energy: -101.577128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.646545 (E_RNA) where: Base-Base interactions energy: -65.253 where: short stacking energy: -22.602 Base-Backbone interact. energy: 1.352 local terms energy: -37.745450 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -9.676 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -103.628886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.628886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.652593 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -34.985 Base-Backbone interact. energy: 0.395 local terms energy: -33.573589 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -4.991 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: 77 Temperature: 1.100000 Total energy: -103.581930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.581930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719002 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.208 local terms energy: -36.194634 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -5.814 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -95.282304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291985 (E_RNA) where: Base-Base interactions energy: -64.608 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.020 local terms energy: -30.663640 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -1.747 tors. eta vs tors. theta energy: -7.359 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -99.867751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.867751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.039051 (E_RNA) where: Base-Base interactions energy: -65.443 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.233 local terms energy: -34.362899 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -7.369 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -97.737716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.737716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.742880 (E_RNA) where: Base-Base interactions energy: -63.872 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.534 local terms energy: -33.337204 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -6.408 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -93.649909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.649909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664054 (E_RNA) where: Base-Base interactions energy: -64.561 where: short stacking energy: -20.737 Base-Backbone interact. energy: -0.421 local terms energy: -28.682087 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -5.487 flat angles C4'-P-C4' energy: -5.071 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -3.700 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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -93.968113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.011990 (E_RNA) where: Base-Base interactions energy: -62.165 where: short stacking energy: -24.598 Base-Backbone interact. energy: -1.062 local terms energy: -30.785163 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -5.664 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -103.360998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.360998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546971 (E_RNA) where: Base-Base interactions energy: -69.742 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.700 local terms energy: -33.104884 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -106.769821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820009 (E_RNA) where: Base-Base interactions energy: -68.331 where: short stacking energy: -26.601 Base-Backbone interact. energy: -1.252 local terms energy: -37.236269 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -8.175 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -101.650329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.658960 (E_RNA) where: Base-Base interactions energy: -67.535 where: short stacking energy: -24.577 Base-Backbone interact. energy: -0.099 local terms energy: -34.024925 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.648 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: 78 Temperature: 1.050000 Total energy: -106.247331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.260870 (E_RNA) where: Base-Base interactions energy: -67.762 where: short stacking energy: -28.197 Base-Backbone interact. energy: -1.696 local terms energy: -36.803052 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -7.617 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -102.710979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.710979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.710979 (E_RNA) where: Base-Base interactions energy: -71.705 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.587 local terms energy: -30.419377 where: bonds (distance) C4'-P energy: -4.926 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -4.987 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: -0.000 (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: 78 Temperature: 1.150000 Total energy: -97.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.214533 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.001 local terms energy: -33.643443 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -7.303 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: 78 Temperature: 1.200000 Total energy: -96.896136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.896136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.006242 (E_RNA) where: Base-Base interactions energy: -64.312 where: short stacking energy: -22.705 Base-Backbone interact. energy: -0.325 local terms energy: -32.368461 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -5.495 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -95.907488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.907488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.945572 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.009 local terms energy: -30.482996 where: bonds (distance) C4'-P energy: -4.740 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -6.817 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.638073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.638073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.663906 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -24.711 Base-Backbone interact. energy: -1.334 local terms energy: -31.123209 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -7.925 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -81.640007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.844047 (E_RNA) where: Base-Base interactions energy: -50.089 where: short stacking energy: -19.394 Base-Backbone interact. energy: -0.151 local terms energy: -31.604637 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -106.915248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.915248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.936331 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.083 local terms energy: -35.377204 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -7.598 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -103.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.989076 (E_RNA) where: Base-Base interactions energy: -69.557 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.861 local terms energy: -33.571327 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -6.620 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -106.091658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091658 (E_RNA) where: Base-Base interactions energy: -72.262 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.414 local terms energy: -33.416402 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -5.985 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -104.888408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.909610 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.016 local terms energy: -35.612282 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -7.394 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -9.450 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -102.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609933 (E_RNA) where: Base-Base interactions energy: -64.702 where: short stacking energy: -26.733 Base-Backbone interact. energy: -2.020 local terms energy: -35.887591 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -95.022228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.022228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047956 (E_RNA) where: Base-Base interactions energy: -63.988 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.945 local terms energy: -30.114473 where: bonds (distance) C4'-P energy: -2.529 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.895 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -7.829 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -95.401454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.401454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.439292 (E_RNA) where: Base-Base interactions energy: -61.772 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.001 local terms energy: -33.666435 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -6.665 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: 79 Temperature: 1.250000 Total energy: -100.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.990769 (E_RNA) where: Base-Base interactions energy: -64.944 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.321 local terms energy: -35.726029 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -9.038 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -94.545798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545798 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.527 local terms energy: -26.968383 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -5.702 flat angles C4'-P-C4' energy: -5.319 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.350000 Total energy: -58.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.828495 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -23.212 Base-Backbone interact. energy: -0.008 local terms energy: -27.836869 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -6.423 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -107.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.772939 (E_RNA) where: Base-Base interactions energy: -73.118 where: short stacking energy: -26.291 Base-Backbone interact. energy: -0.045 local terms energy: -34.609841 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -5.561 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -105.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584526 (E_RNA) where: Base-Base interactions energy: -70.539 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.002 local terms energy: -35.042899 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.441 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -8.316 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: 80 Temperature: 1.000000 Total energy: -103.128440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.128440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.145244 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.159 local terms energy: -31.802947 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -6.124 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -0.940 tors. eta vs tors. theta energy: -9.654 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -105.550489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.550489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.566089 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.296 local terms energy: -35.195632 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -4.777 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -98.794790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.794790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.807587 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -22.405 Base-Backbone interact. energy: -0.001 local terms energy: -33.090156 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -5.581 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -7.688 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -102.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187707 (E_RNA) where: Base-Base interactions energy: -65.030 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.777 local terms energy: -36.379864 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -7.269 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: 80 Temperature: 1.200000 Total energy: -101.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532519 (E_RNA) where: Base-Base interactions energy: -66.219 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.029 local terms energy: -35.284445 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -7.692 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -96.281443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.281443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.281443 (E_RNA) where: Base-Base interactions energy: -62.838 where: short stacking energy: -20.827 Base-Backbone interact. energy: -0.043 local terms energy: -33.400303 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -6.379 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -92.301698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.301698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.344458 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -23.644 Base-Backbone interact. energy: -1.235 local terms energy: -28.954448 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -6.036 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -7.298 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: 80 Temperature: 1.350000 Total energy: -84.615486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.615486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.636615 (E_RNA) where: Base-Base interactions energy: -51.356 where: short stacking energy: -19.399 Base-Backbone interact. energy: -1.053 local terms energy: -35.227454 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 3.021 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -104.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.642777 (E_RNA) where: Base-Base interactions energy: -71.976 where: short stacking energy: -29.141 Base-Backbone interact. energy: -0.296 local terms energy: -32.371353 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -4.697 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: 81 Temperature: 0.950000 Total energy: -106.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.951279 (E_RNA) where: Base-Base interactions energy: -67.276 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.410 local terms energy: -39.265377 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -103.015040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.015040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.126877 (E_RNA) where: Base-Base interactions energy: -70.092 where: short stacking energy: -23.206 Base-Backbone interact. energy: -1.479 local terms energy: -31.555977 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -105.085018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.085018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.106027 (E_RNA) where: Base-Base interactions energy: -73.519 where: short stacking energy: -33.620 Base-Backbone interact. energy: -1.417 local terms energy: -30.170208 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.240 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -102.718697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861946 (E_RNA) where: Base-Base interactions energy: -70.766 where: short stacking energy: -28.916 Base-Backbone interact. energy: 0.495 local terms energy: -32.590493 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.491 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -8.064 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: 81 Temperature: 1.150000 Total energy: -96.811265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.811265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.819455 (E_RNA) where: Base-Base interactions energy: -65.252 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.388 local terms energy: -31.179545 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -6.197 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -5.416 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -96.655457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.655457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663996 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.267 local terms energy: -29.843505 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -5.056 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.991 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -89.531828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.531828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.558120 (E_RNA) where: Base-Base interactions energy: -55.687 where: short stacking energy: -21.717 Base-Backbone interact. energy: -0.028 local terms energy: -33.843634 where: bonds (distance) C4'-P energy: -5.754 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -6.673 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -89.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.065250 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.767 local terms energy: -28.658439 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -1.788 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: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -90.322533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.322533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.366403 (E_RNA) where: Base-Base interactions energy: -61.495 where: short stacking energy: -21.401 Base-Backbone interact. energy: 0.374 local terms energy: -29.244825 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -5.333 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -105.462249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.462249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.462249 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.148 local terms energy: -35.840929 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.294 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: -0.000 (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: 82 Temperature: 0.950000 Total energy: -108.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.264679 (E_RNA) where: Base-Base interactions energy: -72.227 where: short stacking energy: -29.499 Base-Backbone interact. energy: -1.858 local terms energy: -34.180513 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -8.308 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -99.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701507 (E_RNA) where: Base-Base interactions energy: -66.183 where: short stacking energy: -26.389 Base-Backbone interact. energy: -0.025 local terms energy: -33.493872 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -102.501058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501058 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -27.860 Base-Backbone interact. energy: -0.013 local terms energy: -33.519104 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -7.712 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -100.007196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.007196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007196 (E_RNA) where: Base-Base interactions energy: -64.848 where: short stacking energy: -23.605 Base-Backbone interact. energy: -0.977 local terms energy: -34.182344 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -100.479717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.479717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.479717 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.671 local terms energy: -35.251209 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: -0.000 (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: 82 Temperature: 1.200000 Total energy: -97.095458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.095458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.144597 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.299 local terms energy: -32.187701 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -3.006 tors. eta vs tors. theta energy: -6.815 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -99.176313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.176313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.239915 (E_RNA) where: Base-Base interactions energy: -64.934 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.008 local terms energy: -34.297389 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -9.856 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -88.193723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.193925 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -19.923 Base-Backbone interact. energy: -0.007 local terms energy: -30.637180 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -90.531005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.176868 (E_RNA) where: Base-Base interactions energy: -56.622 where: short stacking energy: -21.407 Base-Backbone interact. energy: -1.948 local terms energy: -32.606505 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -104.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084496 (E_RNA) where: Base-Base interactions energy: -66.713 where: short stacking energy: -22.657 Base-Backbone interact. energy: -0.371 local terms energy: -37.000908 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 0.950000 Total energy: -104.343481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.346442 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -29.095 Base-Backbone interact. energy: -0.006 local terms energy: -35.844561 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -8.104 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: 83 Temperature: 1.000000 Total energy: -106.528451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528451 (E_RNA) where: Base-Base interactions energy: -70.569 where: short stacking energy: -31.476 Base-Backbone interact. energy: -1.614 local terms energy: -34.345003 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -6.586 flat angles C4'-P-C4' energy: -5.072 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -103.120073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.120073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.157828 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.578 local terms energy: -35.076693 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -5.439 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: 83 Temperature: 1.100000 Total energy: -100.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.265864 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.002 local terms energy: -36.165389 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.666 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -100.908774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.908774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036781 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -24.058 Base-Backbone interact. energy: -1.163 local terms energy: -39.501818 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -95.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.436165 (E_RNA) where: Base-Base interactions energy: -62.952 where: short stacking energy: -25.111 Base-Backbone interact. energy: -1.418 local terms energy: -31.066690 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.463 flat angles C4'-P-C4' energy: -2.294 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.725 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: 83 Temperature: 1.250000 Total energy: -95.192968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.192968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.305210 (E_RNA) where: Base-Base interactions energy: -63.436 where: short stacking energy: -23.351 Base-Backbone interact. energy: -0.027 local terms energy: -31.841773 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -7.657 flat angles C4'-P-C4' energy: -6.623 flat angles P-C4'-P energy: -3.270 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -98.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.142002 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -28.389 Base-Backbone interact. energy: -2.030 local terms energy: -30.029695 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -4.689 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -7.722 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -94.968057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.971474 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.008 local terms energy: -29.571962 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.105 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -6.783 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -108.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.793166 (E_RNA) where: Base-Base interactions energy: -71.780 where: short stacking energy: -31.303 Base-Backbone interact. energy: -1.400 local terms energy: -35.614066 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -5.430 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -8.376 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: 84 Temperature: 0.950000 Total energy: -109.814335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.814335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.831235 (E_RNA) where: Base-Base interactions energy: -74.685 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.000 local terms energy: -35.145732 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -101.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120225 (E_RNA) where: Base-Base interactions energy: -64.715 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.000 local terms energy: -36.405483 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -8.135 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -106.638250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.714961 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.757 local terms energy: -33.609910 where: bonds (distance) C4'-P energy: -4.603 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -105.538603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584359 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -26.625 Base-Backbone interact. energy: -0.997 local terms energy: -36.930993 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -7.971 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -101.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.329306 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.027 local terms energy: -36.778880 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -6.644 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: 84 Temperature: 1.200000 Total energy: -97.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.888043 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -24.877 Base-Backbone interact. energy: -0.683 local terms energy: -34.275521 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -7.152 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -98.137753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.137753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400909 (E_RNA) where: Base-Base interactions energy: -61.929 where: short stacking energy: -27.438 Base-Backbone interact. energy: -2.069 local terms energy: -34.402652 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -7.471 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -96.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736197 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.021 local terms energy: -31.846171 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -5.593 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.464210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.464210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.534750 (E_RNA) where: Base-Base interactions energy: -61.657 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.701 local terms energy: -27.176161 where: bonds (distance) C4'-P energy: -4.036 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -3.567 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -7.962 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: 85 Temperature: 0.900000 Total energy: -106.660634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.660634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.668296 (E_RNA) where: Base-Base interactions energy: -65.701 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.814 local terms energy: -40.153600 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -9.002 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: 85 Temperature: 0.950000 Total energy: -106.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.963699 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.002 local terms energy: -33.525230 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -5.890 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -8.364 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -106.433132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.433132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433132 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.279 local terms energy: -38.125098 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: -0.000 (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: 85 Temperature: 1.050000 Total energy: -100.695386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.695386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.695386 (E_RNA) where: Base-Base interactions energy: -68.443 where: short stacking energy: -26.462 Base-Backbone interact. energy: -1.761 local terms energy: -30.491727 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -3.290 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: -0.000 (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: 85 Temperature: 1.100000 Total energy: -99.159256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.159256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.191407 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.000 local terms energy: -31.126258 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -5.450 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -103.105710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.105710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.116648 (E_RNA) where: Base-Base interactions energy: -69.230 where: short stacking energy: -32.135 Base-Backbone interact. energy: -1.287 local terms energy: -32.599119 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -6.611 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -8.186 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -99.711210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.736702 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -30.561 Base-Backbone interact. energy: -1.367 local terms energy: -28.248071 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -4.600 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -5.952 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -98.016154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.154674 (E_RNA) where: Base-Base interactions energy: -71.059 where: short stacking energy: -28.093 Base-Backbone interact. energy: -1.418 local terms energy: -25.677730 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -4.370 flat angles C4'-P-C4' energy: -4.457 flat angles P-C4'-P energy: -2.403 tors. eta vs tors. theta energy: -7.262 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: 85 Temperature: 1.300000 Total energy: -96.706326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.706326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.728717 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -25.134 Base-Backbone interact. energy: -0.979 local terms energy: -33.635666 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.936 flat angles C4'-P-C4' energy: -5.596 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -8.970 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -97.149612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.149612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.149612 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -27.587 Base-Backbone interact. energy: -1.955 local terms energy: -26.031139 where: bonds (distance) C4'-P energy: -4.395 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -2.263 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 0.900000 Total energy: -107.835891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.835891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.872217 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.393 local terms energy: -38.759130 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -7.786 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: 86 Temperature: 0.950000 Total energy: -103.948942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.948942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025360 (E_RNA) where: Base-Base interactions energy: -69.058 where: short stacking energy: -27.409 Base-Backbone interact. energy: -1.132 local terms energy: -33.835435 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -5.929 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -106.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.792218 (E_RNA) where: Base-Base interactions energy: -66.083 where: short stacking energy: -27.239 Base-Backbone interact. energy: -0.320 local terms energy: -40.390015 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -6.787 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -102.410238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.439989 (E_RNA) where: Base-Base interactions energy: -65.971 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.245 local terms energy: -36.224280 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -7.043 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -101.602626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682484 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -25.915 Base-Backbone interact. energy: -0.831 local terms energy: -35.748573 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -7.966 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -90.431236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.431236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.476704 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -25.551 Base-Backbone interact. energy: -0.511 local terms energy: -26.263306 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -1.530 tors. eta vs tors. theta energy: -5.529 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: 86 Temperature: 1.200000 Total energy: -96.924208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.924208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.924318 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.020 local terms energy: -29.755333 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -4.633 flat angles C4'-P-C4' energy: -7.153 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.250000 Total energy: -96.350361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.350361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.415888 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -26.191 Base-Backbone interact. energy: -0.001 local terms energy: -28.971730 where: bonds (distance) C4'-P energy: -4.231 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -4.905 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -91.015209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.046505 (E_RNA) where: Base-Base interactions energy: -62.830 where: short stacking energy: -24.040 Base-Backbone interact. energy: -0.003 local terms energy: -28.213712 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -1.042 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -6.300 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: 86 Temperature: 1.350000 Total energy: -91.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.617314 (E_RNA) where: Base-Base interactions energy: -58.306 where: short stacking energy: -22.049 Base-Backbone interact. energy: -0.243 local terms energy: -33.068401 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -7.440 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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -107.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.120635 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.242 local terms energy: -36.257657 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -6.413 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -108.014860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.014860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.014860 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -27.681 Base-Backbone interact. energy: -1.446 local terms energy: -38.146891 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -7.004 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: 87 Temperature: 1.000000 Total energy: -105.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.199264 (E_RNA) where: Base-Base interactions energy: -68.746 where: short stacking energy: -30.022 Base-Backbone interact. energy: 1.964 local terms energy: -38.416888 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: -0.000 (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: 87 Temperature: 1.050000 Total energy: -104.531246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.531246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.531246 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.504 local terms energy: -37.601829 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.356 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -9.134 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -103.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.980779 (E_RNA) where: Base-Base interactions energy: -72.695 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.471 local terms energy: -30.814868 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -3.291 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -5.950 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -96.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.642365 (E_RNA) where: Base-Base interactions energy: -62.181 where: short stacking energy: -21.571 Base-Backbone interact. energy: -0.310 local terms energy: -34.151319 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -5.809 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -96.042367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.042367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.101348 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.295 local terms energy: -30.749414 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -4.909 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -7.827 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -92.913978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.942453 (E_RNA) where: Base-Base interactions energy: -61.763 where: short stacking energy: -25.642 Base-Backbone interact. energy: -1.768 local terms energy: -29.411863 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -4.461 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -4.088 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: 87 Temperature: 1.300000 Total energy: -94.227815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.227815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.234962 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -24.673 Base-Backbone interact. energy: -0.003 local terms energy: -28.471413 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -3.315 flat angles C4'-P-C4' energy: -6.018 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -6.056 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -90.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.700913 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -24.986 Base-Backbone interact. energy: -1.011 local terms energy: -27.979675 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -6.449 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -1.047 tors. eta vs tors. theta energy: -6.734 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -109.451108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.451108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.520546 (E_RNA) where: Base-Base interactions energy: -70.725 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.958 local terms energy: -37.837816 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.491 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -106.889230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.889230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.889230 (E_RNA) where: Base-Base interactions energy: -71.220 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.166 local terms energy: -35.502865 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -5.263 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.000000 Total energy: -105.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172153 (E_RNA) where: Base-Base interactions energy: -65.613 where: short stacking energy: -24.419 Base-Backbone interact. energy: -0.917 local terms energy: -38.642024 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 1.050000 Total energy: -103.508794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.508794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.508794 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.003 local terms energy: -37.196294 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -8.642 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -103.608454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.608454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.613044 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -29.638 Base-Backbone interact. energy: -1.402 local terms energy: -29.992410 where: bonds (distance) C4'-P energy: -2.384 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -5.670 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -102.690165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.690165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.775209 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.920 local terms energy: -35.952009 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -6.291 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -96.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.461083 (E_RNA) where: Base-Base interactions energy: -64.779 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.000 local terms energy: -31.682290 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -1.821 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 1.250000 Total energy: -95.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.833574 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.347 local terms energy: -33.189903 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -5.479 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -8.528 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -93.713227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.713227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753390 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.001 local terms energy: -30.177952 where: bonds (distance) C4'-P energy: -5.646 bonds (distance) P-C4' energy: -6.538 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -5.840 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -83.917582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.917582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.917582 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -22.065 Base-Backbone interact. energy: -0.002 local terms energy: -24.529374 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -0.939 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -4.667 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -108.951234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.951234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.951234 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -28.015 Base-Backbone interact. energy: -0.009 local terms energy: -36.529631 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -7.263 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -106.678098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.678098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.678098 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -27.453 Base-Backbone interact. energy: -1.639 local terms energy: -33.738300 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -2.618 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: -0.000 (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: 89 Temperature: 1.000000 Total energy: -106.701907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768793 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -28.334 Base-Backbone interact. energy: -1.410 local terms energy: -38.186990 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -104.502552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.502552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.643851 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.786 local terms energy: -37.837170 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -104.739668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.811636 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -25.309 Base-Backbone interact. energy: -1.012 local terms energy: -36.763108 where: bonds (distance) C4'-P energy: -7.886 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -6.427 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -97.318809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.318809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.736992 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.102 local terms energy: -32.355388 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -102.587682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.587682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.608029 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -26.686 Base-Backbone interact. energy: -1.652 local terms energy: -34.571539 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -4.852 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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -91.781424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.807625 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.003 local terms energy: -29.228856 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -1.397 tors. eta vs tors. theta energy: -6.990 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -89.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.325541 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -23.027 Base-Backbone interact. energy: -0.217 local terms energy: -27.387332 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -2.137 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.350000 Total energy: -90.461480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.554890 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -23.854 Base-Backbone interact. energy: -0.004 local terms energy: -29.807426 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.098 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -4.886 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -109.549206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.549206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.549206 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -29.830 Base-Backbone interact. energy: -0.004 local terms energy: -38.696222 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: -0.000 (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: 90 Temperature: 0.950000 Total energy: -109.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.352335 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.949 local terms energy: -33.816471 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -5.539 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -105.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.621636 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.000 local terms energy: -32.993882 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -6.193 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -103.056011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.056011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.056011 (E_RNA) where: Base-Base interactions energy: -64.349 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.012 local terms energy: -38.694876 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.100000 Total energy: -105.703345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.703345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.795731 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.893 local terms energy: -36.843785 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.480 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -102.645995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.645995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.652301 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.933 local terms energy: -36.102716 where: bonds (distance) C4'-P energy: -4.574 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -8.329 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: 90 Temperature: 1.200000 Total energy: -86.191277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.191277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.655484 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -19.723 Base-Backbone interact. energy: -0.994 local terms energy: -32.799532 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -3.413 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -97.597015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.597015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.630978 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -27.162 Base-Backbone interact. energy: 0.312 local terms energy: -28.356732 where: bonds (distance) C4'-P energy: -1.921 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -97.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.363816 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.005 local terms energy: -32.533371 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -5.309 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -79.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.893364 (E_RNA) where: Base-Base interactions energy: -55.711 where: short stacking energy: -17.136 Base-Backbone interact. energy: -0.191 local terms energy: -23.990922 where: bonds (distance) C4'-P energy: -3.070 bonds (distance) P-C4' energy: -5.273 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -4.155 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -108.208947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.213855 (E_RNA) where: Base-Base interactions energy: -71.402 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.375 local terms energy: -36.437362 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -6.706 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: 91 Temperature: 0.950000 Total energy: -107.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.863950 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -31.441 Base-Backbone interact. energy: -0.000 local terms energy: -35.606170 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -105.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348650 (E_RNA) where: Base-Base interactions energy: -69.195 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.004 local terms energy: -36.149294 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.928 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -102.146175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.146175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.200646 (E_RNA) where: Base-Base interactions energy: -68.213 where: short stacking energy: -30.740 Base-Backbone interact. energy: -1.066 local terms energy: -32.922083 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -5.831 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -103.729296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.729296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.729296 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -28.881 Base-Backbone interact. energy: -0.000 local terms energy: -32.844964 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.150000 Total energy: -101.466302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.466302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.689313 (E_RNA) where: Base-Base interactions energy: -66.796 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.000 local terms energy: -34.892919 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -99.433559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.483168 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.017 local terms energy: -34.290709 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -6.527 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -7.396 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -94.826072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.981348 (E_RNA) where: Base-Base interactions energy: -64.899 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.007 local terms energy: -30.075102 where: bonds (distance) C4'-P energy: -4.905 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -91.948611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.948611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.978293 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.369 local terms energy: -27.142270 where: bonds (distance) C4'-P energy: -4.310 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -6.473 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -93.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373442 (E_RNA) where: Base-Base interactions energy: -64.743 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.003 local terms energy: -29.627760 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -3.059 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -106.669361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.679575 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -25.933 Base-Backbone interact. energy: -1.102 local terms energy: -37.997680 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -9.292 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -109.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851260 (E_RNA) where: Base-Base interactions energy: -72.311 where: short stacking energy: -30.333 Base-Backbone interact. energy: -1.177 local terms energy: -36.363664 where: bonds (distance) C4'-P energy: -6.245 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -7.767 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: 92 Temperature: 1.000000 Total energy: -104.033667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.033667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.033667 (E_RNA) where: Base-Base interactions energy: -66.331 where: short stacking energy: -25.280 Base-Backbone interact. energy: -1.271 local terms energy: -36.431767 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: -0.000 (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: 92 Temperature: 1.050000 Total energy: -102.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.541581 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.765 local terms energy: -33.371723 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -6.494 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -8.154 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -97.577681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.577681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.577681 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -24.236 Base-Backbone interact. energy: 0.327 local terms energy: -31.385185 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -100.767716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.767716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.767716 (E_RNA) where: Base-Base interactions energy: -63.910 where: short stacking energy: -26.013 Base-Backbone interact. energy: -0.259 local terms energy: -36.598761 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -5.510 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -96.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.084298 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.000 local terms energy: -31.603034 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -4.866 flat angles P-C4'-P energy: -2.923 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -95.906320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947462 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -24.350 Base-Backbone interact. energy: -1.644 local terms energy: -29.213233 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -3.638 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.415 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -90.125765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.125765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.131365 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -26.009 Base-Backbone interact. energy: -0.008 local terms energy: -32.654423 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -5.908 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -9.690 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -90.145905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.145905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.154574 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.003 local terms energy: -26.249722 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -4.459 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.025987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.025987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026815 (E_RNA) where: Base-Base interactions energy: -72.575 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.001 local terms energy: -35.450823 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -7.763 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: 93 Temperature: 0.950000 Total energy: -106.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.438176 (E_RNA) where: Base-Base interactions energy: -69.556 where: short stacking energy: -30.865 Base-Backbone interact. energy: -2.689 local terms energy: -34.192997 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.255 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -7.164 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -101.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.903059 (E_RNA) where: Base-Base interactions energy: -69.603 where: short stacking energy: -28.654 Base-Backbone interact. energy: -0.905 local terms energy: -31.395891 where: bonds (distance) C4'-P energy: -3.108 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -8.079 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -107.629443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.629443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651916 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.912 local terms energy: -38.332589 where: bonds (distance) C4'-P energy: -5.829 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -8.433 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: 93 Temperature: 1.100000 Total energy: -104.428134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.428134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.516248 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -25.863 Base-Backbone interact. energy: -1.340 local terms energy: -38.575212 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -9.016 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -107.639525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.639525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.660441 (E_RNA) where: Base-Base interactions energy: -69.712 where: short stacking energy: -28.800 Base-Backbone interact. energy: -0.297 local terms energy: -37.651403 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -7.716 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -100.568316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.568316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.568316 (E_RNA) where: Base-Base interactions energy: -63.637 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.366 local terms energy: -36.564643 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.205 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -93.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908150 (E_RNA) where: Base-Base interactions energy: -60.990 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.242 local terms energy: -32.675642 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -2.551 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -94.452349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.452349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.520365 (E_RNA) where: Base-Base interactions energy: -65.736 where: short stacking energy: -28.015 Base-Backbone interact. energy: -0.511 local terms energy: -28.274117 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -4.714 flat angles C4'-P-C4' energy: -4.003 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -92.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.920963 (E_RNA) where: Base-Base interactions energy: -62.877 where: short stacking energy: -21.768 Base-Backbone interact. energy: -0.002 local terms energy: -30.041830 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -4.251 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -6.750 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: 94 Temperature: 0.900000 Total energy: -107.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.778489 (E_RNA) where: Base-Base interactions energy: -72.474 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.540 local terms energy: -34.765050 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -6.430 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: 94 Temperature: 0.950000 Total energy: -112.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057762 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -29.692 Base-Backbone interact. energy: -1.680 local terms energy: -36.834771 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -106.890758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.003306 (E_RNA) where: Base-Base interactions energy: -70.841 where: short stacking energy: -28.701 Base-Backbone interact. energy: -1.638 local terms energy: -34.524294 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -101.154403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.154403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.318352 (E_RNA) where: Base-Base interactions energy: -68.160 where: short stacking energy: -28.865 Base-Backbone interact. energy: -0.089 local terms energy: -33.069433 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -1.775 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -104.372965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.372965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.411208 (E_RNA) where: Base-Base interactions energy: -70.095 where: short stacking energy: -27.791 Base-Backbone interact. energy: -1.128 local terms energy: -33.188279 where: bonds (distance) C4'-P energy: -4.720 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -5.660 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -99.555068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.555068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.571590 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -25.415 Base-Backbone interact. energy: -0.695 local terms energy: -32.641672 where: bonds (distance) C4'-P energy: -5.915 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -7.861 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -99.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139083 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -25.582 Base-Backbone interact. energy: -0.414 local terms energy: -30.677242 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -5.327 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -92.067260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.324352 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.000 local terms energy: -26.906018 where: bonds (distance) C4'-P energy: -3.307 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -92.224523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.224523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.520195 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -31.206 Base-Backbone interact. energy: -1.438 local terms energy: -30.394911 where: bonds (distance) C4'-P energy: -3.841 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -7.818 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -96.082600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.256105 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -19.953 Base-Backbone interact. energy: -0.289 local terms energy: -32.864502 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -6.088 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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.776951 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -29.624 Base-Backbone interact. energy: -1.118 local terms energy: -36.468786 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -106.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.050150 (E_RNA) where: Base-Base interactions energy: -69.288 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.000 local terms energy: -37.761658 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -109.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065128 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -30.618 Base-Backbone interact. energy: 2.133 local terms energy: -40.132891 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.561 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: -0.000 (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: 95 Temperature: 1.050000 Total energy: -99.697609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.772878 (E_RNA) where: Base-Base interactions energy: -66.034 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.000 local terms energy: -33.738243 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -103.571701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.571701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.607809 (E_RNA) where: Base-Base interactions energy: -69.505 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.014 local terms energy: -34.089334 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -4.844 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -8.535 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -102.458131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.458131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550140 (E_RNA) where: Base-Base interactions energy: -65.377 where: short stacking energy: -27.830 Base-Backbone interact. energy: -1.719 local terms energy: -35.454149 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -7.003 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -97.167506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.167506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.167506 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -24.537 Base-Backbone interact. energy: -2.458 local terms energy: -27.768710 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -4.691 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -4.002 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -88.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.047718 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -28.149 Base-Backbone interact. energy: -0.007 local terms energy: -25.368848 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -5.702 flat angles P-C4'-P energy: -2.767 tors. eta vs tors. theta energy: -3.283 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -88.584452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.584452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.649980 (E_RNA) where: Base-Base interactions energy: -57.078 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.050 local terms energy: -31.521978 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -5.192 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: 95 Temperature: 1.350000 Total energy: -91.141960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.141960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.317502 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -21.779 Base-Backbone interact. energy: -1.656 local terms energy: -29.333183 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -5.955 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -3.796 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -106.862892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.885694 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.002 local terms energy: -37.258261 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -5.436 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -104.597123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.597123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.676149 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.376 local terms energy: -38.327604 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -8.931 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -103.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.441168 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.002 local terms energy: -34.714132 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: -0.000 (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: 96 Temperature: 1.050000 Total energy: -107.533124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.533124 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.077 local terms energy: -40.197868 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -9.140 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -101.524035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.524035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541350 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.450 local terms energy: -31.515936 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -6.386 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: 96 Temperature: 1.150000 Total energy: -99.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.271555 (E_RNA) where: Base-Base interactions energy: -64.528 where: short stacking energy: -22.340 Base-Backbone interact. energy: -0.291 local terms energy: -34.452871 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -5.545 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.256379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256379 (E_RNA) where: Base-Base interactions energy: -68.617 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.284 local terms energy: -30.355412 where: bonds (distance) C4'-P energy: -5.386 bonds (distance) P-C4' energy: -5.101 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: -0.000 (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: 96 Temperature: 1.250000 Total energy: -94.589263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.589263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.640236 (E_RNA) where: Base-Base interactions energy: -62.035 where: short stacking energy: -19.712 Base-Backbone interact. energy: -0.034 local terms energy: -32.571248 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -84.278467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.698881 (E_RNA) where: Base-Base interactions energy: -55.729 where: short stacking energy: -20.222 Base-Backbone interact. energy: -0.796 local terms energy: -28.173628 where: bonds (distance) C4'-P energy: -5.199 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -58.279565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.279565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.775277 (E_RNA) where: Base-Base interactions energy: -28.592 where: short stacking energy: -26.512 Base-Backbone interact. energy: -1.551 local terms energy: -33.632242 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -1.664 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -110.058624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.069752 (E_RNA) where: Base-Base interactions energy: -74.087 where: short stacking energy: -31.054 Base-Backbone interact. energy: -1.476 local terms energy: -34.506854 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -6.410 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: 97 Temperature: 0.950000 Total energy: -106.384617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.384617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.463770 (E_RNA) where: Base-Base interactions energy: -68.570 where: short stacking energy: -28.998 Base-Backbone interact. energy: -0.002 local terms energy: -37.891283 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -101.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.649636 (E_RNA) where: Base-Base interactions energy: -65.666 where: short stacking energy: -29.717 Base-Backbone interact. energy: -1.749 local terms energy: -34.234448 where: bonds (distance) C4'-P energy: -4.703 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: -0.000 (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: 97 Temperature: 1.050000 Total energy: -103.205985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.205985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.205985 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.053 local terms energy: -35.905989 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: -0.000 (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: 97 Temperature: 1.100000 Total energy: -102.542116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.542116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.567314 (E_RNA) where: Base-Base interactions energy: -66.016 where: short stacking energy: -26.015 Base-Backbone interact. energy: -0.499 local terms energy: -36.051798 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -8.228 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -97.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.248330 (E_RNA) where: Base-Base interactions energy: -63.678 where: short stacking energy: -31.552 Base-Backbone interact. energy: -0.014 local terms energy: -33.557210 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -94.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.403028 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -19.931 Base-Backbone interact. energy: 0.148 local terms energy: -31.468726 where: bonds (distance) C4'-P energy: -5.293 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -5.957 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -6.079 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -98.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.850911 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -25.088 Base-Backbone interact. energy: -0.091 local terms energy: -32.531014 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -7.558 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: 97 Temperature: 1.300000 Total energy: -83.931408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.931408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.121389 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -17.779 Base-Backbone interact. energy: -0.834 local terms energy: -33.324128 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -83.706957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.706957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.868917 (E_RNA) where: Base-Base interactions energy: -57.979 where: short stacking energy: -23.998 Base-Backbone interact. energy: -0.098 local terms energy: -25.791959 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -4.244 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -6.127 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -105.570770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.570770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570770 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -28.037 Base-Backbone interact. energy: -1.723 local terms energy: -36.353467 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 0.950000 Total energy: -106.268255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.268255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.268255 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.082 local terms energy: -33.775086 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.000000 Total energy: -105.302634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.302634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.322111 (E_RNA) where: Base-Base interactions energy: -70.375 where: short stacking energy: -27.272 Base-Backbone interact. energy: -0.467 local terms energy: -34.480636 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -5.708 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -104.213200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239028 (E_RNA) where: Base-Base interactions energy: -66.327 where: short stacking energy: -27.122 Base-Backbone interact. energy: -1.147 local terms energy: -36.764911 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -5.407 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: 98 Temperature: 1.100000 Total energy: -102.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.114661 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.796 local terms energy: -34.893125 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -6.542 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -99.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.805729 (E_RNA) where: Base-Base interactions energy: -63.448 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.052 local terms energy: -36.304987 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -6.910 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -94.682388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.682388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.011769 (E_RNA) where: Base-Base interactions energy: -64.839 where: short stacking energy: -22.288 Base-Backbone interact. energy: -0.014 local terms energy: -30.159164 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -5.855 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -97.429777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.429777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.509219 (E_RNA) where: Base-Base interactions energy: -63.617 where: short stacking energy: -25.632 Base-Backbone interact. energy: -0.099 local terms energy: -33.793188 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -4.863 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -100.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306344 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -26.179 Base-Backbone interact. energy: -0.211 local terms energy: -34.747774 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.350000 Total energy: -97.113038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.113038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.242188 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -22.704 Base-Backbone interact. energy: -0.025 local terms energy: -33.773475 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -6.266 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -108.986266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986266 (E_RNA) where: Base-Base interactions energy: -72.282 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.001 local terms energy: -36.702652 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 0.950000 Total energy: -106.801989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.801989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.915181 (E_RNA) where: Base-Base interactions energy: -71.849 where: short stacking energy: -31.136 Base-Backbone interact. energy: -1.133 local terms energy: -33.932646 where: bonds (distance) C4'-P energy: -5.299 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -106.663710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.663710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.688066 (E_RNA) where: Base-Base interactions energy: -74.832 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.132 local terms energy: -31.723758 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -4.889 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -104.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615947 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.009 local terms energy: -35.600848 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -8.190 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -101.576598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.576598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.624359 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.406 local terms energy: -27.608839 where: bonds (distance) C4'-P energy: -6.151 bonds (distance) P-C4' energy: -6.037 flat angles C4'-P-C4' energy: -3.941 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -5.919 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -98.128635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.128635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.280356 (E_RNA) where: Base-Base interactions energy: -66.482 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.000 local terms energy: -31.797474 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -8.220 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: 99 Temperature: 1.200000 Total energy: -101.131024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.131024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.131024 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -29.010 Base-Backbone interact. energy: 2.758 local terms energy: -34.343844 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -5.970 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -92.939957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.939957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.978326 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.049 local terms energy: -30.926851 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -2.756 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -92.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.368282 (E_RNA) where: Base-Base interactions energy: -60.848 where: short stacking energy: -22.116 Base-Backbone interact. energy: -0.078 local terms energy: -31.442358 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 1.350000 Total energy: -96.226653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.272939 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -21.403 Base-Backbone interact. energy: -1.605 local terms energy: -32.603781 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -6.264 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -107.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.811908 (E_RNA) where: Base-Base interactions energy: -73.042 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.188 local terms energy: -34.581693 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -7.923 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -107.433524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.433524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442667 (E_RNA) where: Base-Base interactions energy: -69.271 where: short stacking energy: -28.205 Base-Backbone interact. energy: -1.719 local terms energy: -36.452530 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -7.947 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -103.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.591586 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -26.786 Base-Backbone interact. energy: -1.018 local terms energy: -32.519271 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -5.556 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -104.168258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.168258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.177602 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -24.931 Base-Backbone interact. energy: -0.038 local terms energy: -33.424701 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.146 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -8.259 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -98.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284378 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.811 local terms energy: -36.734242 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -5.620 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -99.930411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.930411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.930411 (E_RNA) where: Base-Base interactions energy: -65.497 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.783 local terms energy: -33.650246 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.200000 Total energy: -99.415968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.415968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720924 (E_RNA) where: Base-Base interactions energy: -67.249 where: short stacking energy: -27.016 Base-Backbone interact. energy: -1.486 local terms energy: -30.986142 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -90.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.824428 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -23.584 Base-Backbone interact. energy: -0.010 local terms energy: -29.704170 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.205 flat angles C4'-P-C4' energy: -5.125 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -5.264 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -90.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.482593 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.446 local terms energy: -30.612161 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -3.606 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -86.500046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.500046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.642839 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -22.890 Base-Backbone interact. energy: 0.359 local terms energy: -30.668261 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -107.163144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.181193 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -24.099 Base-Backbone interact. energy: -0.651 local terms energy: -34.895562 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -1.403 tors. eta vs tors. theta energy: -8.403 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -113.275332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.275332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.275332 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -31.606 Base-Backbone interact. energy: -2.368 local terms energy: -35.537587 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.292 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -105.948105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.969090 (E_RNA) where: Base-Base interactions energy: -72.638 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.000 local terms energy: -33.331011 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -8.956 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -104.954152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954152 (E_RNA) where: Base-Base interactions energy: -70.476 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.421 local terms energy: -34.057404 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -4.847 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -8.595 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -103.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041466 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -28.351 Base-Backbone interact. energy: -1.467 local terms energy: -32.012405 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -6.222 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -6.322 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -98.972426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.972426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.977118 (E_RNA) where: Base-Base interactions energy: -62.751 where: short stacking energy: -25.724 Base-Backbone interact. energy: -0.039 local terms energy: -36.187766 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -6.717 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -94.628881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.628881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.657027 (E_RNA) where: Base-Base interactions energy: -60.120 where: short stacking energy: -20.524 Base-Backbone interact. energy: -0.426 local terms energy: -34.111256 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -4.627 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: 101 Temperature: 1.250000 Total energy: -100.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161223 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.327 local terms energy: -32.643195 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -4.469 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.300000 Total energy: -89.748775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.748775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.748775 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -22.115 Base-Backbone interact. energy: -0.138 local terms energy: -26.778104 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -92.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.143757 (E_RNA) where: Base-Base interactions energy: -59.056 where: short stacking energy: -21.884 Base-Backbone interact. energy: -0.000 local terms energy: -33.087381 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -7.252 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1283162 moves confirmed later: 1436291 all moves confirmed: 2719453 percent of confirmed moves: 1.699658 current total energy: -84.711013 recalc. total energy: -84.711013 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1289141 moves confirmed later: 1445544 all moves confirmed: 2734685 percent of confirmed moves: 1.709178 current total energy: -65.601406 recalc. total energy: -65.601406 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1371197 moves confirmed later: 1546188 all moves confirmed: 2917385 percent of confirmed moves: 1.823366 current total energy: -87.772257 recalc. total energy: -87.772257 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1229274 moves confirmed later: 1365466 all moves confirmed: 2594740 percent of confirmed moves: 1.621712 current total energy: -89.401571 recalc. total energy: -89.401571 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1329323 moves confirmed later: 1493176 all moves confirmed: 2822499 percent of confirmed moves: 1.764062 current total energy: -75.230564 recalc. total energy: -75.230564 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1341375 moves confirmed later: 1508063 all moves confirmed: 2849438 percent of confirmed moves: 1.780899 current total energy: -69.545870 recalc. total energy: -69.545870 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1286214 moves confirmed later: 1439168 all moves confirmed: 2725382 percent of confirmed moves: 1.703364 current total energy: -81.397927 recalc. total energy: -81.397927 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1368954 moves confirmed later: 1545636 all moves confirmed: 2914590 percent of confirmed moves: 1.821619 current total energy: -58.805634 recalc. total energy: -58.805634 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1314342 moves confirmed later: 1481009 all moves confirmed: 2795351 percent of confirmed moves: 1.747094 current total energy: -72.590071 recalc. total energy: -72.590071 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1361686 moves confirmed later: 1535445 all moves confirmed: 2897131 percent of confirmed moves: 1.810707 current total energy: -76.117705 recalc. total energy: -76.117705 out arg RESULTS//1/Tetraloop_10_steps-5389416c_01 Time of doing 1600000 iterations: 155.677 seconds