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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (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: 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 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: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -102.775268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.778165 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.400 local terms energy: -35.920995 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -7.744 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750051 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.083 local terms energy: -32.293856 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 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: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -98.814586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.814586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.818163 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -26.181 Base-Backbone interact. energy: -0.010 local terms energy: -32.524664 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -5.279 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -105.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679582 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.476 local terms energy: -38.004389 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -95.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.114554 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -27.009 Base-Backbone interact. energy: -0.001 local terms energy: -28.034419 where: bonds (distance) C4'-P energy: -5.130 bonds (distance) P-C4' energy: -6.254 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: -5.494 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -96.285037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.337270 (E_RNA) where: Base-Base interactions energy: -63.703 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.001 local terms energy: -32.633387 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -7.013 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -6.756 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -83.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643581 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.515 local terms energy: -26.449714 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -4.296 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -101.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.747198 (E_RNA) where: Base-Base interactions energy: -71.243 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.879 local terms energy: -29.625266 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -5.530 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: -0.000 (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: 7 Temperature: 1.200000 Total energy: -98.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.057247 (E_RNA) where: Base-Base interactions energy: -64.013 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.516 local terms energy: -33.528692 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -8.227 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -106.423024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.424023 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -28.388 Base-Backbone interact. energy: -1.013 local terms energy: -33.256899 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -6.595 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -93.369839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.495009 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -20.866 Base-Backbone interact. energy: -0.715 local terms energy: -34.127102 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.349246 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.014161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.092 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: 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -103.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532486 (E_RNA) where: Base-Base interactions energy: -68.975 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.394 local terms energy: -34.163646 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -7.923 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: 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -102.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.367748 (E_RNA) where: Base-Base interactions energy: -66.811 where: short stacking energy: -28.911 Base-Backbone interact. energy: -0.000 local terms energy: -35.557145 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -95.417671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.513044 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -22.764 Base-Backbone interact. energy: -0.532 local terms energy: -30.554785 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.978 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -92.412769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.504191 (E_RNA) where: Base-Base interactions energy: -62.249 where: short stacking energy: -20.063 Base-Backbone interact. energy: -0.100 local terms energy: -30.154755 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -5.656 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -92.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202386 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.779 local terms energy: -29.277593 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -96.674455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.768799 (E_RNA) where: Base-Base interactions energy: -63.128 where: short stacking energy: -25.735 Base-Backbone interact. energy: -0.001 local terms energy: -33.639865 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -108.452860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.452860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.452860 (E_RNA) where: Base-Base interactions energy: -71.533 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.307 local terms energy: -36.612251 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: -0.000 (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: 9 Temperature: 1.000000 Total energy: -103.331918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374905 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.290 local terms energy: -35.994388 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -103.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211319 (E_RNA) where: Base-Base interactions energy: -64.254 where: short stacking energy: -22.957 Base-Backbone interact. energy: -0.277 local terms energy: -38.679593 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -105.350473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.350473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.350473 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -29.431 Base-Backbone interact. energy: -1.562 local terms energy: -31.710940 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -4.898 flat angles C4'-P-C4' energy: -4.549 flat angles P-C4'-P energy: -5.877 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: 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.126041 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -25.317 Base-Backbone interact. energy: -0.297 local terms energy: -34.332017 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -96.455123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.455511 (E_RNA) where: Base-Base interactions energy: -65.333 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.000 local terms energy: -31.122310 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -97.120862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.155375 (E_RNA) where: Base-Base interactions energy: -65.007 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.043 local terms energy: -32.105311 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -95.388045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.667574 (E_RNA) where: Base-Base interactions energy: -66.712 where: short stacking energy: -26.368 Base-Backbone interact. energy: -0.487 local terms energy: -28.468506 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.376 flat angles P-C4'-P energy: -0.205 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.800873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.802049 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -27.763 Base-Backbone interact. energy: -0.281 local terms energy: -36.182174 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -103.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765782 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -28.354 Base-Backbone interact. energy: -1.738 local terms energy: -35.256613 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -105.619544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.619544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647321 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -26.188 Base-Backbone interact. energy: 0.153 local terms energy: -38.031959 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.368 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -8.323 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: 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -101.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.799147 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -28.026 Base-Backbone interact. energy: -0.887 local terms energy: -34.226877 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.179 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -97.391619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.405976 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.402 local terms energy: -32.173793 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -93.544042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.870158 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -24.712 Base-Backbone interact. energy: -0.369 local terms energy: -36.305421 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -87.152512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.152512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.299285 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.607 local terms energy: -24.352711 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -6.452 flat angles C4'-P-C4' energy: -2.721 flat angles P-C4'-P energy: -2.336 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -76.739610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.739610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.897082 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -20.504 Base-Backbone interact. energy: -0.006 local terms energy: -24.793424 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -5.452 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -1.297 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.526279 (E_RNA) where: Base-Base interactions energy: -71.466 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.875 local terms energy: -36.185274 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.393 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -105.314220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377425 (E_RNA) where: Base-Base interactions energy: -69.687 where: short stacking energy: -26.987 Base-Backbone interact. energy: -0.031 local terms energy: -35.659320 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -100.287990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.481976 (E_RNA) where: Base-Base interactions energy: -63.542 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.273 local terms energy: -36.666913 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669363 (E_RNA) where: Base-Base interactions energy: -62.333 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.443 local terms energy: -36.892695 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -92.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.955120 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.993 local terms energy: -28.524331 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -1.732 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -92.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.147175 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -20.694 Base-Backbone interact. energy: -0.269 local terms energy: -29.973072 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.332 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -91.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.024223 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.019 local terms energy: -26.674251 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -1.030 tors. eta vs tors. theta energy: -5.562 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: -90.774463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.812355 (E_RNA) where: Base-Base interactions energy: -57.208 where: short stacking energy: -20.260 Base-Backbone interact. energy: -0.030 local terms energy: -33.574093 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.622 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -107.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.892944 (E_RNA) where: Base-Base interactions energy: -71.335 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.119 local terms energy: -36.438895 where: bonds (distance) C4'-P energy: -7.112 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -105.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868932 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -25.526 Base-Backbone interact. energy: -1.243 local terms energy: -37.874590 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -103.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087531 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -25.897 Base-Backbone interact. energy: -2.244 local terms energy: -31.434108 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -3.494 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -98.632413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.635230 (E_RNA) where: Base-Base interactions energy: -68.283 where: short stacking energy: -24.810 Base-Backbone interact. energy: -0.174 local terms energy: -30.177594 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -1.500 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -8.571 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -96.712634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.712634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.712634 (E_RNA) where: Base-Base interactions energy: -63.174 where: short stacking energy: -26.243 Base-Backbone interact. energy: -2.436 local terms energy: -31.103266 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -2.978 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: -0.000 (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: 12 Temperature: 1.250000 Total energy: -91.442467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573891 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.000 local terms energy: -32.185766 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -99.946703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.946703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966584 (E_RNA) where: Base-Base interactions energy: -65.583 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.064 local terms energy: -34.319084 where: bonds (distance) C4'-P energy: -7.175 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.808 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -8.871 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -87.270255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.270255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.350447 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -20.594 Base-Backbone interact. energy: -0.169 local terms energy: -25.260453 where: bonds (distance) C4'-P energy: -2.578 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -5.589 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -106.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.609577 (E_RNA) where: Base-Base interactions energy: -68.031 where: short stacking energy: -29.547 Base-Backbone interact. energy: -0.918 local terms energy: -37.659697 where: bonds (distance) C4'-P energy: -5.669 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: -0.000 (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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -106.323849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.323849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.390829 (E_RNA) where: Base-Base interactions energy: -70.675 where: short stacking energy: -27.811 Base-Backbone interact. energy: 0.761 local terms energy: -36.476787 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.557 flat angles C4'-P-C4' energy: -8.956 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -7.399 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -104.058687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.314070 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.006 local terms energy: -39.247141 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -93.597446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597446 (E_RNA) where: Base-Base interactions energy: -62.411 where: short stacking energy: -28.272 Base-Backbone interact. energy: -0.000 local terms energy: -31.186613 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -5.034 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: -0.000 (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: 13 Temperature: 1.200000 Total energy: -94.443480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.481541 (E_RNA) where: Base-Base interactions energy: -59.456 where: short stacking energy: -20.505 Base-Backbone interact. energy: -0.816 local terms energy: -34.209869 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -7.028 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: 13 Temperature: 1.250000 Total energy: -92.958471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.958471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.958471 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -24.716 Base-Backbone interact. energy: -0.906 local terms energy: -28.929465 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -6.333 flat angles C4'-P-C4' energy: -5.180 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -7.789 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -89.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.620407 (E_RNA) where: Base-Base interactions energy: -64.581 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.082 local terms energy: -24.956901 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -3.624 flat angles C4'-P-C4' energy: -5.159 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -91.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614173 (E_RNA) where: Base-Base interactions energy: -59.396 where: short stacking energy: -22.905 Base-Backbone interact. energy: 0.135 local terms energy: -32.352453 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -3.801 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -106.678723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.678723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696109 (E_RNA) where: Base-Base interactions energy: -72.581 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.564 local terms energy: -33.551476 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -4.523 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.988 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -103.425485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.425485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.425546 (E_RNA) where: Base-Base interactions energy: -70.754 where: short stacking energy: -30.710 Base-Backbone interact. energy: 0.379 local terms energy: -33.050758 where: bonds (distance) C4'-P energy: -5.158 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.050000 Total energy: -104.060878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.089652 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -26.577 Base-Backbone interact. energy: -1.539 local terms energy: -33.583651 where: bonds (distance) C4'-P energy: -7.236 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -6.106 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -7.227 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: 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -98.282720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.282720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.282720 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.253 local terms energy: -28.704711 where: bonds (distance) C4'-P energy: -5.198 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 1.200000 Total energy: -96.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.255851 (E_RNA) where: Base-Base interactions energy: -64.324 where: short stacking energy: -24.058 Base-Backbone interact. energy: -0.906 local terms energy: -31.025819 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -94.893598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.893598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.024661 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.428 local terms energy: -31.631525 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -7.564 flat angles C4'-P-C4' energy: -5.576 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -94.688463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.688463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.828135 (E_RNA) where: Base-Base interactions energy: -62.642 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.000 local terms energy: -32.185722 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -95.758889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.758889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.758889 (E_RNA) where: Base-Base interactions energy: -60.230 where: short stacking energy: -23.743 Base-Backbone interact. energy: -0.059 local terms energy: -35.469690 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: -0.000 (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: 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -108.385882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.385882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.446413 (E_RNA) where: Base-Base interactions energy: -70.917 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.856 local terms energy: -36.672787 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -103.602692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602692 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.033 local terms energy: -38.360699 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.346 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: 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -101.321366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.321366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.402166 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -29.924 Base-Backbone interact. energy: -0.609 local terms energy: -29.823072 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -100.888353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.888353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945043 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.133 local terms energy: -35.035787 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -1.979 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -99.182086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.182086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.195882 (E_RNA) where: Base-Base interactions energy: -65.357 where: short stacking energy: -25.523 Base-Backbone interact. energy: -1.643 local terms energy: -32.195700 where: bonds (distance) C4'-P energy: -6.293 bonds (distance) P-C4' energy: -4.744 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -7.297 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -94.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.448748 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -25.561 Base-Backbone interact. energy: -0.442 local terms energy: -33.177969 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -7.543 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -93.004486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.005811 (E_RNA) where: Base-Base interactions energy: -60.715 where: short stacking energy: -21.954 Base-Backbone interact. energy: -0.346 local terms energy: -31.945213 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -97.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.041974 (E_RNA) where: Base-Base interactions energy: -65.362 where: short stacking energy: -26.003 Base-Backbone interact. energy: -0.296 local terms energy: -31.383993 where: bonds (distance) C4'-P energy: -3.552 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -8.856 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -110.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503668 (E_RNA) where: Base-Base interactions energy: -73.239 where: short stacking energy: -30.781 Base-Backbone interact. energy: 0.124 local terms energy: -37.388049 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -6.851 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -106.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.539803 (E_RNA) where: Base-Base interactions energy: -68.702 where: short stacking energy: -27.730 Base-Backbone interact. energy: -1.071 local terms energy: -36.766651 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -103.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.483536 (E_RNA) where: Base-Base interactions energy: -67.358 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.032 local terms energy: -36.093343 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -101.908673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.908673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.046870 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -28.242 Base-Backbone interact. energy: -1.280 local terms energy: -33.122985 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -98.191761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.191761 (E_RNA) where: Base-Base interactions energy: -62.913 where: short stacking energy: -24.400 Base-Backbone interact. energy: -0.672 local terms energy: -34.605844 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -99.727011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.727011 (E_RNA) where: Base-Base interactions energy: -70.338 where: short stacking energy: -30.497 Base-Backbone interact. energy: -1.265 local terms energy: -28.123871 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -5.511 flat angles P-C4'-P energy: -3.896 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: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -95.372928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.468870 (E_RNA) where: Base-Base interactions energy: -64.724 where: short stacking energy: -24.128 Base-Backbone interact. energy: -0.624 local terms energy: -30.120845 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -4.144 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -96.407159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.407159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.480465 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -26.109 Base-Backbone interact. energy: -1.590 local terms energy: -24.745536 where: bonds (distance) C4'-P energy: -6.056 bonds (distance) P-C4' energy: -2.858 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -1.226 tors. eta vs tors. theta energy: -6.990 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -93.664878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.664878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664878 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.187 local terms energy: -27.223363 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -4.119 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -90.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.277080 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -24.015 Base-Backbone interact. energy: -0.060 local terms energy: -30.785417 where: bonds (distance) C4'-P energy: -4.925 bonds (distance) P-C4' energy: -5.436 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -113.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.826351 (E_RNA) where: Base-Base interactions energy: -75.964 where: short stacking energy: -31.453 Base-Backbone interact. energy: -0.962 local terms energy: -36.900586 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -6.841 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: 17 Temperature: 0.950000 Total energy: -108.251827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.251827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.251827 (E_RNA) where: Base-Base interactions energy: -73.685 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.572 local terms energy: -33.994733 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -105.464317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.464317 (E_RNA) where: Base-Base interactions energy: -68.115 where: short stacking energy: -31.974 Base-Backbone interact. energy: -0.001 local terms energy: -37.349246 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.050000 Total energy: -101.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956969 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.591 local terms energy: -35.521201 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: -0.000 (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: 17 Temperature: 1.100000 Total energy: -102.746645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.829756 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -25.904 Base-Backbone interact. energy: -0.001 local terms energy: -32.720535 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -2.850 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -97.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.921810 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -26.175 Base-Backbone interact. energy: -0.266 local terms energy: -29.524685 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -6.450 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -100.362178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.362178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369278 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -27.911 Base-Backbone interact. energy: -0.589 local terms energy: -29.525202 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -7.200 flat angles C4'-P-C4' energy: -2.703 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -90.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.832954 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -25.197 Base-Backbone interact. energy: -1.561 local terms energy: -25.600225 where: bonds (distance) C4'-P energy: -0.451 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -90.217744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.217744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.313273 (E_RNA) where: Base-Base interactions energy: -56.502 where: short stacking energy: -27.491 Base-Backbone interact. energy: -0.000 local terms energy: -33.811256 where: bonds (distance) C4'-P energy: -7.175 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -8.066 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: 17 Temperature: 1.350000 Total energy: -88.406479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.433817 (E_RNA) where: Base-Base interactions energy: -58.572 where: short stacking energy: -18.587 Base-Backbone interact. energy: -0.560 local terms energy: -29.302110 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -3.032 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -109.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.085824 (E_RNA) where: Base-Base interactions energy: -71.000 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.003 local terms energy: -38.083216 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -108.194995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250842 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.493 local terms energy: -35.675343 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -103.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.971164 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -30.912 Base-Backbone interact. energy: 0.321 local terms energy: -31.206518 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -4.431 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -97.965990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.965990 (E_RNA) where: Base-Base interactions energy: -66.992 where: short stacking energy: -26.292 Base-Backbone interact. energy: 1.521 local terms energy: -32.494966 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -4.862 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -98.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.987292 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -26.821 Base-Backbone interact. energy: -0.689 local terms energy: -30.522782 where: bonds (distance) C4'-P energy: -5.356 bonds (distance) P-C4' energy: -4.864 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -98.289759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.289759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.289759 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -23.808 Base-Backbone interact. energy: -0.402 local terms energy: -35.301444 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: -0.000 (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: 18 Temperature: 1.200000 Total energy: -96.040522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.040522 (E_RNA) where: Base-Base interactions energy: -61.303 where: short stacking energy: -21.868 Base-Backbone interact. energy: 0.717 local terms energy: -35.455055 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -4.979 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -95.101896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.101896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.191308 (E_RNA) where: Base-Base interactions energy: -60.626 where: short stacking energy: -25.101 Base-Backbone interact. energy: -0.824 local terms energy: -33.740966 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -6.072 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -97.774991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.010389 (E_RNA) where: Base-Base interactions energy: -64.089 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.312 local terms energy: -33.609568 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -4.882 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -81.443589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.500946 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -21.619 Base-Backbone interact. energy: -0.046 local terms energy: -25.535914 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -5.574 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -0.476 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -109.275957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.275957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.275957 (E_RNA) where: Base-Base interactions energy: -69.411 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.750 local terms energy: -39.114173 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 0.950000 Total energy: -103.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.715873 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.428 local terms energy: -34.447911 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -6.266 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -103.216770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.216770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.243989 (E_RNA) where: Base-Base interactions energy: -70.109 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.411 local terms energy: -32.724749 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -104.449642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.449642 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.102 local terms energy: -34.196552 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.100000 Total energy: -100.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682444 (E_RNA) where: Base-Base interactions energy: -64.204 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.590 local terms energy: -35.888344 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -103.151183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.228709 (E_RNA) where: Base-Base interactions energy: -70.439 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.320 local terms energy: -32.469060 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -95.453260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.453260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.453260 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -25.528 Base-Backbone interact. energy: -0.010 local terms energy: -36.686038 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -89.399818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.399818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.474504 (E_RNA) where: Base-Base interactions energy: -60.935 where: short stacking energy: -23.124 Base-Backbone interact. energy: -0.251 local terms energy: -28.288289 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -5.222 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -4.071 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -91.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.493779 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -24.789 Base-Backbone interact. energy: 1.814 local terms energy: -26.864871 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -6.154 flat angles C4'-P-C4' energy: -4.123 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -6.065 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -90.988240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.988240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.025953 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -26.327 Base-Backbone interact. energy: -0.039 local terms energy: -26.586912 where: bonds (distance) C4'-P energy: -2.516 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -4.301 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -107.062250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.062250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.062250 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -27.652 Base-Backbone interact. energy: -1.002 local terms energy: -35.772071 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -110.100748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107092 (E_RNA) where: Base-Base interactions energy: -71.800 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.764 local terms energy: -37.542390 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -8.595 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -102.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.137047 (E_RNA) where: Base-Base interactions energy: -62.217 where: short stacking energy: -23.000 Base-Backbone interact. energy: -1.015 local terms energy: -38.905536 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -7.700 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -98.417381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.417381 (E_RNA) where: Base-Base interactions energy: -66.842 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.212 local terms energy: -31.363024 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.198 flat angles C4'-P-C4' energy: -3.683 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -7.856 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -103.040032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.040032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.046134 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -28.439 Base-Backbone interact. energy: -1.435 local terms energy: -31.425690 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -4.350 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -101.332400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.332400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334321 (E_RNA) where: Base-Base interactions energy: -67.911 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.000 local terms energy: -33.422929 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -93.755796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.755796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.805472 (E_RNA) where: Base-Base interactions energy: -59.442 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.420 local terms energy: -33.943450 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -94.847202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.109274 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -24.733 Base-Backbone interact. energy: -0.001 local terms energy: -31.740415 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -4.152 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -93.752122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.752122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.752122 (E_RNA) where: Base-Base interactions energy: -61.084 where: short stacking energy: -22.800 Base-Backbone interact. energy: -2.004 local terms energy: -30.663892 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -5.974 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -92.714374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.716049 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -21.569 Base-Backbone interact. energy: -1.297 local terms energy: -30.801516 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -106.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807647 (E_RNA) where: Base-Base interactions energy: -72.569 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.477 local terms energy: -33.761665 where: bonds (distance) C4'-P energy: -6.391 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 0.950000 Total energy: -107.043762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.043762 (E_RNA) where: Base-Base interactions energy: -70.966 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.956 local terms energy: -35.121437 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -102.489657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.527761 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.476 local terms energy: -35.300885 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -103.851895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.912297 (E_RNA) where: Base-Base interactions energy: -68.107 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.422 local terms energy: -35.383478 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -8.911 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -103.270861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.422535 (E_RNA) where: Base-Base interactions energy: -68.087 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.759 local terms energy: -34.576492 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -100.098957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.098957 (E_RNA) where: Base-Base interactions energy: -67.137 where: short stacking energy: -24.743 Base-Backbone interact. energy: -0.098 local terms energy: -32.863899 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: -0.000 (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: 21 Temperature: 1.200000 Total energy: -98.135732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.202017 (E_RNA) where: Base-Base interactions energy: -65.561 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.001 local terms energy: -32.639616 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -3.803 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -6.786 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -97.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.102184 (E_RNA) where: Base-Base interactions energy: -64.419 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.119 local terms energy: -32.564559 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -96.889288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.889288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.889288 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.333 local terms energy: -33.472847 where: bonds (distance) C4'-P energy: -4.562 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -6.603 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -86.875962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.017207 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -20.739 Base-Backbone interact. energy: -0.098 local terms energy: -25.057630 where: bonds (distance) C4'-P energy: -4.367 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -2.110 tors. eta vs tors. theta energy: -4.689 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: 22 Temperature: 0.900000 Total energy: -110.253791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.253791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.253791 (E_RNA) where: Base-Base interactions energy: -70.835 where: short stacking energy: -28.608 Base-Backbone interact. energy: -1.844 local terms energy: -37.574693 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -4.208 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -112.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907233 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.001 local terms energy: -38.643686 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -104.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.233793 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -29.159 Base-Backbone interact. energy: -1.532 local terms energy: -31.858364 where: bonds (distance) C4'-P energy: -7.050 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -3.948 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -103.528789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.528789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.528789 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -30.636 Base-Backbone interact. energy: 0.060 local terms energy: -32.058306 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -4.772 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: -0.000 (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: 22 Temperature: 1.100000 Total energy: -103.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.721025 (E_RNA) where: Base-Base interactions energy: -65.635 where: short stacking energy: -24.817 Base-Backbone interact. energy: -1.705 local terms energy: -36.381206 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -5.591 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -100.785064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.785064 (E_RNA) where: Base-Base interactions energy: -67.256 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.000 local terms energy: -33.528737 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -5.656 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: -0.000 (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: 22 Temperature: 1.200000 Total energy: -88.758543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.057436 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -26.410 Base-Backbone interact. energy: -1.229 local terms energy: -25.518800 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -4.670 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -96.211460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.211460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.219332 (E_RNA) where: Base-Base interactions energy: -65.275 where: short stacking energy: -26.390 Base-Backbone interact. energy: -0.000 local terms energy: -30.944304 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -6.624 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -93.335129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.335129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.565400 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -26.731 Base-Backbone interact. energy: -0.008 local terms energy: -33.821262 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -96.866098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.866098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.927540 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.368 local terms energy: -34.640261 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -110.389756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.454540 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.016 local terms energy: -40.131235 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -9.295 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -108.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290922 (E_RNA) where: Base-Base interactions energy: -73.493 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.307 local terms energy: -34.490904 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: -0.000 (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: 23 Temperature: 1.000000 Total energy: -106.111185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.111185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.135581 (E_RNA) where: Base-Base interactions energy: -70.308 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.346 local terms energy: -35.481478 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -5.571 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: 23 Temperature: 1.050000 Total energy: -100.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422330 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.015 local terms energy: -32.569608 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -6.495 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -101.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.309443 (E_RNA) where: Base-Base interactions energy: -67.914 where: short stacking energy: -25.749 Base-Backbone interact. energy: -1.154 local terms energy: -32.241774 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -5.015 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -95.370502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.489121 (E_RNA) where: Base-Base interactions energy: -68.148 where: short stacking energy: -25.875 Base-Backbone interact. energy: -0.452 local terms energy: -26.888970 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -4.143 flat angles P-C4'-P energy: -1.720 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -98.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.798708 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.839 local terms energy: -35.155461 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -6.924 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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -100.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.497499 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -19.719 Base-Backbone interact. energy: -1.506 local terms energy: -37.111576 where: bonds (distance) C4'-P energy: -7.007 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -98.385593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401141 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -25.713 Base-Backbone interact. energy: -1.917 local terms energy: -33.071841 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -84.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.566095 (E_RNA) where: Base-Base interactions energy: -61.309 where: short stacking energy: -23.143 Base-Backbone interact. energy: -0.684 local terms energy: -22.573181 where: bonds (distance) C4'-P energy: -2.633 bonds (distance) P-C4' energy: -4.567 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -4.877 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -109.400646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.400646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.400646 (E_RNA) where: Base-Base interactions energy: -72.528 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.757 local terms energy: -36.115402 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -7.688 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -109.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434887 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -27.155 Base-Backbone interact. energy: -0.020 local terms energy: -39.915033 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.000000 Total energy: -108.456006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.456006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.499929 (E_RNA) where: Base-Base interactions energy: -73.753 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.010 local terms energy: -34.737046 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -103.860972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.860972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.873275 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.054 local terms energy: -37.415827 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -101.145016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.145016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183347 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -23.028 Base-Backbone interact. energy: -1.368 local terms energy: -34.553747 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -6.071 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -100.876103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.876103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.876103 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.723 local terms energy: -35.112968 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -95.984034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014823 (E_RNA) where: Base-Base interactions energy: -61.089 where: short stacking energy: -21.137 Base-Backbone interact. energy: -0.522 local terms energy: -34.403523 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -102.235587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.339861 (E_RNA) where: Base-Base interactions energy: -66.453 where: short stacking energy: -25.093 Base-Backbone interact. energy: -1.419 local terms energy: -34.467398 where: bonds (distance) C4'-P energy: -5.068 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -75.367764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.367764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.109294 (E_RNA) where: Base-Base interactions energy: -47.749 where: short stacking energy: -20.886 Base-Backbone interact. energy: -0.411 local terms energy: -27.949294 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -4.836 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -94.880324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.880324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.880324 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.001 local terms energy: -23.526507 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -1.378 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -108.402496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426285 (E_RNA) where: Base-Base interactions energy: -71.922 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.239 local terms energy: -36.265733 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -7.991 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -108.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.714571 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -28.270 Base-Backbone interact. energy: -0.520 local terms energy: -37.607358 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -9.761 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: 25 Temperature: 1.000000 Total energy: -105.238604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251648 (E_RNA) where: Base-Base interactions energy: -69.234 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.669 local terms energy: -35.348440 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.520 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -108.425184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.425184 (E_RNA) where: Base-Base interactions energy: -75.891 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.557 local terms energy: -31.977263 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -3.946 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.100000 Total energy: -102.215827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.215827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.340433 (E_RNA) where: Base-Base interactions energy: -67.319 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.334 local terms energy: -34.687436 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -102.544139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.544139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.585898 (E_RNA) where: Base-Base interactions energy: -63.219 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.505 local terms energy: -38.861694 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -100.630172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.630172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.637024 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.002 local terms energy: -31.895543 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -89.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417964 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -26.235 Base-Backbone interact. energy: -0.001 local terms energy: -29.582285 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -96.663917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760405 (E_RNA) where: Base-Base interactions energy: -63.545 where: short stacking energy: -26.668 Base-Backbone interact. energy: -1.432 local terms energy: -31.783481 where: bonds (distance) C4'-P energy: -4.111 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -94.325882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.325882 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -19.733 Base-Backbone interact. energy: -0.922 local terms energy: -34.084907 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.402 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -4.932 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -104.127629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.127629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.127629 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.034 local terms energy: -33.569103 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 0.950000 Total energy: -104.254396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.310847 (E_RNA) where: Base-Base interactions energy: -71.008 where: short stacking energy: -30.697 Base-Backbone interact. energy: -0.984 local terms energy: -32.319599 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -6.865 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: 26 Temperature: 1.000000 Total energy: -104.101168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.118108 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -29.525 Base-Backbone interact. energy: -0.450 local terms energy: -33.028944 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -9.309 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -101.806815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806815 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -24.231 Base-Backbone interact. energy: -0.293 local terms energy: -36.839227 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: -0.000 (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: 26 Temperature: 1.100000 Total energy: -105.178449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.182596 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -29.453 Base-Backbone interact. energy: -1.092 local terms energy: -34.141261 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -104.174003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.174170 (E_RNA) where: Base-Base interactions energy: -70.799 where: short stacking energy: -27.479 Base-Backbone interact. energy: -0.693 local terms energy: -32.681865 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -6.632 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -95.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.580794 (E_RNA) where: Base-Base interactions energy: -67.465 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.001 local terms energy: -28.115099 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -5.050 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -5.431 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -95.931465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.034005 (E_RNA) where: Base-Base interactions energy: -62.331 where: short stacking energy: -26.680 Base-Backbone interact. energy: -0.003 local terms energy: -33.699393 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -5.858 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -94.304775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.304775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.363953 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -23.285 Base-Backbone interact. energy: -0.047 local terms energy: -32.163954 where: bonds (distance) C4'-P energy: -5.211 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -4.810 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -90.672119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.672119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696085 (E_RNA) where: Base-Base interactions energy: -60.574 where: short stacking energy: -23.693 Base-Backbone interact. energy: -1.202 local terms energy: -28.920142 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -4.232 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -7.884 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -114.169564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.169564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.169564 (E_RNA) where: Base-Base interactions energy: -73.728 where: short stacking energy: -30.935 Base-Backbone interact. energy: -0.717 local terms energy: -39.724915 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.950000 Total energy: -108.790839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.790839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.790839 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -28.673 Base-Backbone interact. energy: -1.015 local terms energy: -35.225360 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.821201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.821201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.867567 (E_RNA) where: Base-Base interactions energy: -70.345 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.976 local terms energy: -32.546745 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -1.896 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -102.822158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822158 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.002 local terms energy: -36.952234 where: bonds (distance) C4'-P energy: -6.896 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -6.856 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -102.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.167140 (E_RNA) where: Base-Base interactions energy: -67.155 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.444 local terms energy: -34.568577 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -5.575 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -103.488513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496598 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -29.794 Base-Backbone interact. energy: 0.462 local terms energy: -34.500964 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -4.532 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -9.091 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -104.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.753474 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -24.265 Base-Backbone interact. energy: -0.577 local terms energy: -36.078584 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.531 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -92.940941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.940941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.943707 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -21.178 Base-Backbone interact. energy: -0.650 local terms energy: -31.606194 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -5.053 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -91.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.140435 (E_RNA) where: Base-Base interactions energy: -65.185 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.206 local terms energy: -26.749264 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -93.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.105701 (E_RNA) where: Base-Base interactions energy: -63.223 where: short stacking energy: -28.389 Base-Backbone interact. energy: 1.344 local terms energy: -31.226811 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -6.939 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -5.830 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -103.919915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.109437 (E_RNA) where: Base-Base interactions energy: -70.961 where: short stacking energy: -26.629 Base-Backbone interact. energy: -0.166 local terms energy: -32.982804 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -106.971620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.971620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.029882 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.002 local terms energy: -35.859694 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -107.504155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.504155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.505666 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.562 local terms energy: -34.856590 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -105.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.081842 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -27.373 Base-Backbone interact. energy: -1.216 local terms energy: -38.193293 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -98.025130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.028202 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.800 local terms energy: -32.963504 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -97.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.735323 (E_RNA) where: Base-Base interactions energy: -61.372 where: short stacking energy: -23.647 Base-Backbone interact. energy: -0.904 local terms energy: -35.459260 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -92.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.537905 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -20.956 Base-Backbone interact. energy: -0.060 local terms energy: -32.331508 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -96.987439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.987439 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -21.743 Base-Backbone interact. energy: -0.002 local terms energy: -32.895435 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -5.205 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -85.239517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.895385 (E_RNA) where: Base-Base interactions energy: -53.395 where: short stacking energy: -22.525 Base-Backbone interact. energy: -1.284 local terms energy: -31.216805 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -92.193874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.213562 (E_RNA) where: Base-Base interactions energy: -60.639 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.391 local terms energy: -31.183216 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.122 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -105.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.238289 (E_RNA) where: Base-Base interactions energy: -73.323 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.748 local terms energy: -31.166759 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.763 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 0.950000 Total energy: -103.955353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.986891 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.006 local terms energy: -33.014007 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -2.895 tors. eta vs tors. theta energy: -6.970 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: 29 Temperature: 1.000000 Total energy: -104.299640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.339456 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -28.019 Base-Backbone interact. energy: -1.145 local terms energy: -33.181973 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -104.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681230 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.037 local terms energy: -35.698756 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -100.435037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.435037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.463097 (E_RNA) where: Base-Base interactions energy: -67.660 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.167 local terms energy: -32.635600 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -99.162754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.162754 (E_RNA) where: Base-Base interactions energy: -62.792 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.000 local terms energy: -36.370211 where: bonds (distance) C4'-P energy: -6.962 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: -0.000 (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: 29 Temperature: 1.200000 Total energy: -97.057200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.057200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.416783 (E_RNA) where: Base-Base interactions energy: -61.250 where: short stacking energy: -23.697 Base-Backbone interact. energy: -0.744 local terms energy: -35.422769 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -99.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.305015 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.012 local terms energy: -31.332845 where: bonds (distance) C4'-P energy: -4.285 bonds (distance) P-C4' energy: -6.591 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -91.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.370620 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -25.505 Base-Backbone interact. energy: -0.074 local terms energy: -26.413778 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -4.337 flat angles P-C4'-P energy: -1.985 tors. eta vs tors. theta energy: -4.584 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -95.584274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910108 (E_RNA) where: Base-Base interactions energy: -63.294 where: short stacking energy: -24.372 Base-Backbone interact. energy: -0.002 local terms energy: -32.614247 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -105.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.465024 (E_RNA) where: Base-Base interactions energy: -73.690 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.532 local terms energy: -31.243333 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -5.317 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -107.018492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.018492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266764 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.707 local terms energy: -36.188957 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -108.493266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628596 (E_RNA) where: Base-Base interactions energy: -67.782 where: short stacking energy: -30.469 Base-Backbone interact. energy: -1.146 local terms energy: -39.700591 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -8.990 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -97.212871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352127 (E_RNA) where: Base-Base interactions energy: -66.003 where: short stacking energy: -28.479 Base-Backbone interact. energy: -1.145 local terms energy: -30.204375 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -0.419 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -100.699905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.699905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.825513 (E_RNA) where: Base-Base interactions energy: -67.400 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.827 local terms energy: -32.598571 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -100.349462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.349462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.349462 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.038 local terms energy: -33.142378 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -94.698777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.748496 (E_RNA) where: Base-Base interactions energy: -63.052 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.039 local terms energy: -31.657821 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -90.498470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.498470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.527180 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -18.703 Base-Backbone interact. energy: -0.100 local terms energy: -31.590673 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -7.309 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: 30 Temperature: 1.300000 Total energy: -95.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.700497 (E_RNA) where: Base-Base interactions energy: -60.210 where: short stacking energy: -24.788 Base-Backbone interact. energy: -1.344 local terms energy: -34.146495 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -5.614 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -96.240637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.240637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443470 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -30.790 Base-Backbone interact. energy: -0.392 local terms energy: -33.673942 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -108.344656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.492394 (E_RNA) where: Base-Base interactions energy: -70.435 where: short stacking energy: -30.245 Base-Backbone interact. energy: -0.001 local terms energy: -38.057221 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -109.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759618 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -30.887 Base-Backbone interact. energy: -1.133 local terms energy: -38.838328 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -106.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.902766 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -28.382 Base-Backbone interact. energy: -1.372 local terms energy: -33.301311 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -5.463 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -101.528345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.528345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528345 (E_RNA) where: Base-Base interactions energy: -68.022 where: short stacking energy: -26.440 Base-Backbone interact. energy: -1.277 local terms energy: -32.229393 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -5.311 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -6.779 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -97.208395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.261884 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -22.217 Base-Backbone interact. energy: -0.123 local terms energy: -34.330497 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -95.675204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.758192 (E_RNA) where: Base-Base interactions energy: -66.301 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.001 local terms energy: -29.456326 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -3.261 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: 31 Temperature: 1.200000 Total energy: -97.537375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.595598 (E_RNA) where: Base-Base interactions energy: -69.365 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.626 local terms energy: -27.604955 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: 1.236 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.160944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.160944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.222527 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -22.789 Base-Backbone interact. energy: -0.670 local terms energy: -32.093812 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -5.721 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -95.829854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.829854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.963598 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.110 local terms energy: -33.714643 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -95.707108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.793620 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.199 local terms energy: -33.789503 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -110.141931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.141931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160468 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.050 local terms energy: -37.062530 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -104.662980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.662980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688375 (E_RNA) where: Base-Base interactions energy: -71.186 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.001 local terms energy: -33.500743 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -108.407590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426575 (E_RNA) where: Base-Base interactions energy: -71.495 where: short stacking energy: -32.151 Base-Backbone interact. energy: -0.757 local terms energy: -36.174167 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -7.706 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: 32 Temperature: 1.050000 Total energy: -110.580175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.580175 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -31.379 Base-Backbone interact. energy: -1.610 local terms energy: -38.834424 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: -0.000 (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: 32 Temperature: 1.100000 Total energy: -96.621797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.621797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.676743 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.004 local terms energy: -31.823238 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -100.482854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.514879 (E_RNA) where: Base-Base interactions energy: -64.933 where: short stacking energy: -25.451 Base-Backbone interact. energy: -0.114 local terms energy: -35.468176 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -98.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.171325 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.374 local terms energy: -29.864906 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.245 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -7.381 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: 32 Temperature: 1.250000 Total energy: -93.300510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.300510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.373371 (E_RNA) where: Base-Base interactions energy: -60.137 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.008 local terms energy: -33.228685 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -4.785 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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -95.235769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235769 (E_RNA) where: Base-Base interactions energy: -66.305 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.533 local terms energy: -28.397826 where: bonds (distance) C4'-P energy: -3.792 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -4.663 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.545 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -77.564559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.564559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.671043 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -19.171 Base-Backbone interact. energy: -0.210 local terms energy: -23.176523 where: bonds (distance) C4'-P energy: -5.014 bonds (distance) P-C4' energy: -6.468 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -2.015 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -108.416548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498250 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.105 local terms energy: -39.491545 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -109.919733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.919733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994368 (E_RNA) where: Base-Base interactions energy: -73.126 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.172 local terms energy: -36.696070 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -102.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.376696 (E_RNA) where: Base-Base interactions energy: -67.363 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.003 local terms energy: -35.010692 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -102.984505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.005559 (E_RNA) where: Base-Base interactions energy: -69.105 where: short stacking energy: -28.968 Base-Backbone interact. energy: -0.687 local terms energy: -33.213237 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -5.385 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -105.140420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.140420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.151949 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -24.796 Base-Backbone interact. energy: -0.394 local terms energy: -36.454041 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -102.077226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.078325 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.000 local terms energy: -34.390687 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.162 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -8.166 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -96.225201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.225201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.298827 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -24.771 Base-Backbone interact. energy: -0.000 local terms energy: -31.977701 where: bonds (distance) C4'-P energy: -5.724 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -94.516497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.516497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.564573 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.000 local terms energy: -33.608812 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -7.777 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -97.816673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.844613 (E_RNA) where: Base-Base interactions energy: -65.123 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.063 local terms energy: -32.658538 where: bonds (distance) C4'-P energy: -5.133 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -7.627 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -94.342311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.342311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.342311 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -27.789 Base-Backbone interact. energy: -1.021 local terms energy: -24.443004 where: bonds (distance) C4'-P energy: -3.797 bonds (distance) P-C4' energy: -5.311 flat angles C4'-P-C4' energy: -4.092 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -108.099969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.099969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.099969 (E_RNA) where: Base-Base interactions energy: -74.759 where: short stacking energy: -32.179 Base-Backbone interact. energy: -1.042 local terms energy: -32.299194 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -4.147 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: -0.000 (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: 34 Temperature: 0.950000 Total energy: -103.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.565732 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.896 local terms energy: -33.350961 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -102.619188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.635428 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.112 local terms energy: -34.379411 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -4.033 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -104.441686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441686 (E_RNA) where: Base-Base interactions energy: -69.594 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.041 local terms energy: -34.806545 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -103.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.184685 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -26.906 Base-Backbone interact. energy: 0.152 local terms energy: -35.220050 where: bonds (distance) C4'-P energy: -5.489 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -103.309437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.315646 (E_RNA) where: Base-Base interactions energy: -70.674 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.706 local terms energy: -31.935956 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -4.181 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -6.020 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -97.976234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.976234 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.127 local terms energy: -30.132867 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -99.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004968 (E_RNA) where: Base-Base interactions energy: -63.743 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.284 local terms energy: -35.977130 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -95.072080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.110033 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -27.593 Base-Backbone interact. energy: -0.622 local terms energy: -28.497905 where: bonds (distance) C4'-P energy: -5.109 bonds (distance) P-C4' energy: -4.420 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -73.066716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.279759 (E_RNA) where: Base-Base interactions energy: -43.939 where: short stacking energy: -18.110 Base-Backbone interact. energy: -0.673 local terms energy: -28.668477 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -4.973 flat angles C4'-P-C4' energy: -6.357 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -103.261728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.268735 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.000 local terms energy: -34.649863 where: bonds (distance) C4'-P energy: -6.687 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -6.229 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -107.964450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.964450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976999 (E_RNA) where: Base-Base interactions energy: -72.479 where: short stacking energy: -27.786 Base-Backbone interact. energy: -1.251 local terms energy: -34.247148 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -108.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077706 (E_RNA) where: Base-Base interactions energy: -70.185 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.357 local terms energy: -37.536056 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -100.842920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.842920 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -27.906 Base-Backbone interact. energy: -0.000 local terms energy: -34.446159 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -6.038 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -101.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.422378 (E_RNA) where: Base-Base interactions energy: -64.641 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.001 local terms energy: -36.780796 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -9.278 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -98.883764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.056873 (E_RNA) where: Base-Base interactions energy: -62.701 where: short stacking energy: -23.265 Base-Backbone interact. energy: -0.001 local terms energy: -36.355321 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -6.367 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -102.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.788558 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -28.355 Base-Backbone interact. energy: -0.053 local terms energy: -37.526138 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -96.464030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.464030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.488840 (E_RNA) where: Base-Base interactions energy: -62.115 where: short stacking energy: -21.045 Base-Backbone interact. energy: -1.495 local terms energy: -32.879094 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -7.253 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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -95.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.136878 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -26.731 Base-Backbone interact. energy: 0.503 local terms energy: -27.538642 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -90.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.729236 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -24.398 Base-Backbone interact. energy: 0.753 local terms energy: -29.102191 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -2.386 tors. eta vs tors. theta energy: -4.466 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -107.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.326460 (E_RNA) where: Base-Base interactions energy: -72.551 where: short stacking energy: -27.253 Base-Backbone interact. energy: -0.010 local terms energy: -34.766137 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -2.429 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -105.813416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.813416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830307 (E_RNA) where: Base-Base interactions energy: -71.034 where: short stacking energy: -25.230 Base-Backbone interact. energy: -0.000 local terms energy: -34.796113 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.071 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -7.480 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -100.822049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.822049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.822049 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.041 local terms energy: -33.292935 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -8.269 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -107.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.740838 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -26.425 Base-Backbone interact. energy: -0.000 local terms energy: -39.323544 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -108.387008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.387008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.387008 (E_RNA) where: Base-Base interactions energy: -74.080 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.305 local terms energy: -34.001641 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -97.155350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.155350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.317855 (E_RNA) where: Base-Base interactions energy: -62.239 where: short stacking energy: -21.634 Base-Backbone interact. energy: -0.004 local terms energy: -35.074664 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -100.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423408 (E_RNA) where: Base-Base interactions energy: -64.228 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.585 local terms energy: -35.611056 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.184296 (E_RNA) where: Base-Base interactions energy: -60.902 where: short stacking energy: -21.974 Base-Backbone interact. energy: -1.709 local terms energy: -33.573460 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -6.629 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: 36 Temperature: 1.300000 Total energy: -90.209146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.209146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.282726 (E_RNA) where: Base-Base interactions energy: -58.662 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.000 local terms energy: -31.620500 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.972 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -90.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.737414 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.046 local terms energy: -32.946242 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -105.562679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.581875 (E_RNA) where: Base-Base interactions energy: -73.013 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.007 local terms energy: -32.562000 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -6.772 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -104.821844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.897439 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.306 local terms energy: -37.053711 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -103.186275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.186275 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.260 local terms energy: -32.608263 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -6.943 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -106.858634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858634 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.517 local terms energy: -35.524724 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.094 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -100.343708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343708 (E_RNA) where: Base-Base interactions energy: -64.270 where: short stacking energy: -26.537 Base-Backbone interact. energy: -1.264 local terms energy: -34.809860 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.150000 Total energy: -94.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.757694 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -24.591 Base-Backbone interact. energy: -0.005 local terms energy: -30.303160 where: bonds (distance) C4'-P energy: -3.568 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.092 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -94.532820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.582324 (E_RNA) where: Base-Base interactions energy: -60.360 where: short stacking energy: -24.884 Base-Backbone interact. energy: -0.489 local terms energy: -33.732868 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -92.098318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.098318 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -24.712 Base-Backbone interact. energy: -0.580 local terms energy: -26.687524 where: bonds (distance) C4'-P energy: -5.187 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -90.511172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.557831 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.140 local terms energy: -34.754161 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -91.200930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.223567 (E_RNA) where: Base-Base interactions energy: -60.826 where: short stacking energy: -21.379 Base-Backbone interact. energy: -0.880 local terms energy: -29.517539 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -107.332077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.332077 (E_RNA) where: Base-Base interactions energy: -68.335 where: short stacking energy: -25.464 Base-Backbone interact. energy: -2.568 local terms energy: -36.429252 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: -0.000 (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: 38 Temperature: 0.950000 Total energy: -104.982083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.982083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.989161 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.259 local terms energy: -34.989860 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -110.185986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.185986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.185986 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -28.516 Base-Backbone interact. energy: -1.150 local terms energy: -37.751956 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -100.246741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.246741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.325281 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -27.809 Base-Backbone interact. energy: -0.030 local terms energy: -33.861697 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.542 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -96.370950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.370950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.439168 (E_RNA) where: Base-Base interactions energy: -67.099 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.584 local terms energy: -28.756387 where: bonds (distance) C4'-P energy: -4.250 bonds (distance) P-C4' energy: -5.576 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -97.275645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.275645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.369166 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.861 local terms energy: -33.270177 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -2.143 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -95.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809984 (E_RNA) where: Base-Base interactions energy: -67.829 where: short stacking energy: -26.975 Base-Backbone interact. energy: -0.687 local terms energy: -27.293992 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -5.565 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -95.103774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.103774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174303 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -27.953 Base-Backbone interact. energy: -0.000 local terms energy: -33.090631 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -7.868 flat angles C4'-P-C4' energy: -5.032 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -87.681645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.749834 (E_RNA) where: Base-Base interactions energy: -61.820 where: short stacking energy: -25.218 Base-Backbone interact. energy: -0.019 local terms energy: -25.911074 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -4.815 flat angles P-C4'-P energy: -1.504 tors. eta vs tors. theta energy: -6.360 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: 38 Temperature: 1.350000 Total energy: -76.550455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.034406 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -19.316 Base-Backbone interact. energy: 0.202 local terms energy: -29.010367 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -107.537223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.537223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.569967 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.705 local terms energy: -34.247256 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -103.470594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.470594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482010 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.291 local terms energy: -33.689789 where: bonds (distance) C4'-P energy: -2.802 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -8.268 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -106.232502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.232502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.232502 (E_RNA) where: Base-Base interactions energy: -72.790 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.456 local terms energy: -32.986091 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.251 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -6.545 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -105.398037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.398037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.398037 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -25.430 Base-Backbone interact. energy: -0.967 local terms energy: -35.529569 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -96.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.338396 (E_RNA) where: Base-Base interactions energy: -65.497 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.002 local terms energy: -30.839348 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -7.081 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -6.446 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: 39 Temperature: 1.150000 Total energy: -99.464975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.464975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.520927 (E_RNA) where: Base-Base interactions energy: -67.527 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.407 local terms energy: -31.586225 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -96.234694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.234694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234694 (E_RNA) where: Base-Base interactions energy: -63.976 where: short stacking energy: -26.311 Base-Backbone interact. energy: -0.515 local terms energy: -31.743452 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.250000 Total energy: -94.579455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788359 (E_RNA) where: Base-Base interactions energy: -61.190 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.001 local terms energy: -33.597490 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -90.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493854 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.096 local terms energy: -31.283075 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -4.782 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -92.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.891039 (E_RNA) where: Base-Base interactions energy: -59.163 where: short stacking energy: -27.677 Base-Backbone interact. energy: 0.973 local terms energy: -34.700812 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -108.610813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.610813 (E_RNA) where: Base-Base interactions energy: -71.847 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.403 local terms energy: -36.360756 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -5.843 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 0.950000 Total energy: -108.942166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942166 (E_RNA) where: Base-Base interactions energy: -69.820 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.975 local terms energy: -38.147846 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -100.525647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525647 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -26.898 Base-Backbone interact. energy: -0.533 local terms energy: -29.818211 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -6.314 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -5.513 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -100.527835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.538886 (E_RNA) where: Base-Base interactions energy: -67.348 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.171 local terms energy: -33.019281 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.360 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -99.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.689458 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -25.372 Base-Backbone interact. energy: -0.709 local terms energy: -28.692141 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -3.655 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -100.124835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.159516 (E_RNA) where: Base-Base interactions energy: -67.124 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.085 local terms energy: -32.950778 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -6.326 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -98.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.147238 (E_RNA) where: Base-Base interactions energy: -63.376 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.116 local terms energy: -34.654692 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -99.436420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.436420 (E_RNA) where: Base-Base interactions energy: -65.591 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.010 local terms energy: -33.835157 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.300000 Total energy: -98.254194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.254194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.270962 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -28.782 Base-Backbone interact. energy: -1.433 local terms energy: -28.054182 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -5.542 flat angles C4'-P-C4' energy: -7.153 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -4.879 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -91.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.741842 (E_RNA) where: Base-Base interactions energy: -64.261 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.015 local terms energy: -27.465505 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.552 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -3.759 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.761877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.761877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.788962 (E_RNA) where: Base-Base interactions energy: -70.915 where: short stacking energy: -31.912 Base-Backbone interact. energy: -1.058 local terms energy: -36.815814 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -107.997868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.997868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.997868 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -30.294 Base-Backbone interact. energy: -1.542 local terms energy: -38.541130 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -107.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248114 (E_RNA) where: Base-Base interactions energy: -70.177 where: short stacking energy: -30.320 Base-Backbone interact. energy: -0.752 local terms energy: -36.318560 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: -0.000 (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: 41 Temperature: 1.050000 Total energy: -105.389341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.500658 (E_RNA) where: Base-Base interactions energy: -70.576 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.367 local terms energy: -34.557313 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -7.209 flat angles C4'-P-C4' energy: -5.369 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -97.591290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.608139 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.002 local terms energy: -32.343354 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -3.969 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -100.208311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.208311 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.000 local terms energy: -32.537432 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -5.009 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: -0.000 (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: 41 Temperature: 1.200000 Total energy: -100.024571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.024571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.087446 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -24.057 Base-Backbone interact. energy: -0.664 local terms energy: -36.341089 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -95.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.093239 (E_RNA) where: Base-Base interactions energy: -64.201 where: short stacking energy: -23.122 Base-Backbone interact. energy: 0.953 local terms energy: -31.845166 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -6.524 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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -90.856183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.856183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.883594 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.278 local terms energy: -26.197543 where: bonds (distance) C4'-P energy: -2.928 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.803 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -87.653324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.267928 (E_RNA) where: Base-Base interactions energy: -58.225 where: short stacking energy: -23.926 Base-Backbone interact. energy: -0.320 local terms energy: -29.722548 where: bonds (distance) C4'-P energy: -6.871 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -2.893 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -106.703764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862117 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.030 local terms energy: -37.272695 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -8.982 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -106.678173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.678173 (E_RNA) where: Base-Base interactions energy: -70.059 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.157 local terms energy: -36.461938 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.000000 Total energy: -107.792733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.792733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.799790 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.390 local terms energy: -38.113862 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -8.898 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -108.656342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.656342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.681058 (E_RNA) where: Base-Base interactions energy: -73.211 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.464 local terms energy: -35.005462 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -7.429 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -102.945357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.958132 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -26.017 Base-Backbone interact. energy: -1.116 local terms energy: -30.765212 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -5.697 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -95.655309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662993 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -23.111 Base-Backbone interact. energy: -0.325 local terms energy: -27.045020 where: bonds (distance) C4'-P energy: -5.848 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -3.463 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -4.095 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -101.880885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.909462 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -27.129 Base-Backbone interact. energy: -1.297 local terms energy: -34.397292 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -5.272 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: 42 Temperature: 1.250000 Total energy: -95.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.380919 (E_RNA) where: Base-Base interactions energy: -63.695 where: short stacking energy: -24.273 Base-Backbone interact. energy: 0.579 local terms energy: -32.265185 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -98.878594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878594 (E_RNA) where: Base-Base interactions energy: -62.510 where: short stacking energy: -20.533 Base-Backbone interact. energy: -0.175 local terms energy: -36.193697 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -91.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509913 (E_RNA) where: Base-Base interactions energy: -55.746 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.574 local terms energy: -35.189638 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -107.486874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.486874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.620823 (E_RNA) where: Base-Base interactions energy: -72.061 where: short stacking energy: -32.361 Base-Backbone interact. energy: -1.099 local terms energy: -34.461075 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -106.130188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.130188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.130188 (E_RNA) where: Base-Base interactions energy: -72.753 where: short stacking energy: -30.108 Base-Backbone interact. energy: -1.025 local terms energy: -32.352529 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -7.610 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -106.067324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.067324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.067324 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.815 local terms energy: -36.033766 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -104.717059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.851414 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -26.782 Base-Backbone interact. energy: -0.020 local terms energy: -35.010124 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -101.719207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.719207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.719225 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -27.689 Base-Backbone interact. energy: -1.194 local terms energy: -31.016953 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -4.050 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -99.545939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.545939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597673 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.004 local terms energy: -33.985750 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -98.920715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.920715 (E_RNA) where: Base-Base interactions energy: -61.827 where: short stacking energy: -25.164 Base-Backbone interact. energy: -1.051 local terms energy: -36.042624 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -89.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.972666 (E_RNA) where: Base-Base interactions energy: -60.411 where: short stacking energy: -19.767 Base-Backbone interact. energy: -0.021 local terms energy: -29.540386 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -5.855 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -98.084905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.084905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.084905 (E_RNA) where: Base-Base interactions energy: -63.508 where: short stacking energy: -24.285 Base-Backbone interact. energy: -0.661 local terms energy: -33.916172 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -6.794 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.350000 Total energy: -90.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.779652 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.976 local terms energy: -29.277813 where: bonds (distance) C4'-P energy: -4.674 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -106.910997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.915382 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -27.777 Base-Backbone interact. energy: -0.584 local terms energy: -36.926240 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -107.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075885 (E_RNA) where: Base-Base interactions energy: -66.213 where: short stacking energy: -25.735 Base-Backbone interact. energy: -1.295 local terms energy: -39.568422 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -7.386 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -103.376924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.376924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.393207 (E_RNA) where: Base-Base interactions energy: -66.646 where: short stacking energy: -27.600 Base-Backbone interact. energy: -1.643 local terms energy: -35.103719 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -5.646 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -103.475503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.475503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498489 (E_RNA) where: Base-Base interactions energy: -68.394 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.430 local terms energy: -34.673872 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -6.760 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -104.441207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.483963 (E_RNA) where: Base-Base interactions energy: -68.712 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.881 local terms energy: -34.891204 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -5.635 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -100.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.051988 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -26.404 Base-Backbone interact. energy: -0.001 local terms energy: -35.765409 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -97.908902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052354 (E_RNA) where: Base-Base interactions energy: -64.945 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.427 local terms energy: -32.680471 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -97.085161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.085161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117580 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.007 local terms energy: -32.085101 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -95.206663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.228582 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.550 local terms energy: -30.669893 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.516 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -4.629 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -86.376828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.376828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.376828 (E_RNA) where: Base-Base interactions energy: -61.894 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.376 local terms energy: -24.106808 where: bonds (distance) C4'-P energy: -4.094 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -1.438 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.900000 Total energy: -105.654666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.654666 (E_RNA) where: Base-Base interactions energy: -71.475 where: short stacking energy: -23.748 Base-Backbone interact. energy: -0.454 local terms energy: -33.725609 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -106.114220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.114220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.117647 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.021 local terms energy: -34.265407 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -106.388303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388303 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -29.648 Base-Backbone interact. energy: -1.336 local terms energy: -36.044331 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -6.545 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -100.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.202787 (E_RNA) where: Base-Base interactions energy: -69.815 where: short stacking energy: -27.193 Base-Backbone interact. energy: -1.194 local terms energy: -29.193685 where: bonds (distance) C4'-P energy: -2.607 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -5.131 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -96.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887089 (E_RNA) where: Base-Base interactions energy: -71.592 where: short stacking energy: -31.045 Base-Backbone interact. energy: -0.002 local terms energy: -25.293848 where: bonds (distance) C4'-P energy: -3.797 bonds (distance) P-C4' energy: -4.792 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -101.380767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.380767 (E_RNA) where: Base-Base interactions energy: -69.581 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.160 local terms energy: -31.640575 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -0.865 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -98.662133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.680253 (E_RNA) where: Base-Base interactions energy: -65.844 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.027 local terms energy: -32.809369 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -7.102 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -98.001967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.001967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031549 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -24.830 Base-Backbone interact. energy: -0.331 local terms energy: -37.156876 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -4.556 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -87.724623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.724623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.724623 (E_RNA) where: Base-Base interactions energy: -58.905 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.218 local terms energy: -28.600966 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.605 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: -0.000 (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: 45 Temperature: 1.350000 Total energy: -95.468767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.468767 (E_RNA) where: Base-Base interactions energy: -63.615 where: short stacking energy: -23.545 Base-Backbone interact. energy: -0.137 local terms energy: -31.715958 where: bonds (distance) C4'-P energy: -4.114 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -108.041827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.041827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.041827 (E_RNA) where: Base-Base interactions energy: -74.917 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.486 local terms energy: -32.638576 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -1.828 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 0.950000 Total energy: -110.883635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.883635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.884149 (E_RNA) where: Base-Base interactions energy: -72.246 where: short stacking energy: -29.281 Base-Backbone interact. energy: -1.071 local terms energy: -37.566845 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -107.809017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.809017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857193 (E_RNA) where: Base-Base interactions energy: -71.939 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.610 local terms energy: -35.308305 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -106.600624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893810 (E_RNA) where: Base-Base interactions energy: -70.361 where: short stacking energy: -28.723 Base-Backbone interact. energy: -1.245 local terms energy: -35.288509 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -5.002 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -104.037122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.082417 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.069 local terms energy: -36.419327 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -6.616 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -98.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.160533 (E_RNA) where: Base-Base interactions energy: -64.733 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.031 local terms energy: -33.396872 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -4.834 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -6.478 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -97.556788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.556788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.556788 (E_RNA) where: Base-Base interactions energy: -67.121 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.751 local terms energy: -29.684779 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -4.192 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -97.861004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.861004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989426 (E_RNA) where: Base-Base interactions energy: -68.132 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.893 local terms energy: -28.963978 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -4.698 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -97.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.751064 (E_RNA) where: Base-Base interactions energy: -63.827 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.260 local terms energy: -33.664179 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -89.571869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.631515 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -24.780 Base-Backbone interact. energy: -0.780 local terms energy: -30.072625 where: bonds (distance) C4'-P energy: -3.726 bonds (distance) P-C4' energy: -6.475 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -106.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.743290 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.638 local terms energy: -34.001781 where: bonds (distance) C4'-P energy: -5.954 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -107.620794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.668043 (E_RNA) where: Base-Base interactions energy: -70.581 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.311 local terms energy: -36.775978 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -8.867 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -107.110657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127923 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.012 local terms energy: -37.261617 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -7.920 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -101.626010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.626010 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -27.685 Base-Backbone interact. energy: -1.059 local terms energy: -32.969693 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -4.876 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -100.227810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.227810 (E_RNA) where: Base-Base interactions energy: -67.639 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.502 local terms energy: -32.086560 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -5.609 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -1.634 tors. eta vs tors. theta energy: -8.915 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -103.416727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.600496 (E_RNA) where: Base-Base interactions energy: -67.754 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.528 local terms energy: -35.318279 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -97.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.351086 (E_RNA) where: Base-Base interactions energy: -65.402 where: short stacking energy: -25.440 Base-Backbone interact. energy: -0.509 local terms energy: -31.440102 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.955 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -93.123149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.123149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.229023 (E_RNA) where: Base-Base interactions energy: -66.056 where: short stacking energy: -25.877 Base-Backbone interact. energy: -1.484 local terms energy: -25.688785 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -3.889 flat angles C4'-P-C4' energy: -1.187 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -94.951435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.951435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.021955 (E_RNA) where: Base-Base interactions energy: -58.260 where: short stacking energy: -20.363 Base-Backbone interact. energy: -0.334 local terms energy: -36.428031 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -7.099 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: 47 Temperature: 1.350000 Total energy: -89.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.695686 (E_RNA) where: Base-Base interactions energy: -59.593 where: short stacking energy: -21.829 Base-Backbone interact. energy: -1.263 local terms energy: -28.840395 where: bonds (distance) C4'-P energy: -3.851 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -106.895814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.026623 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -27.810 Base-Backbone interact. energy: -1.287 local terms energy: -38.750135 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -109.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.392833 (E_RNA) where: Base-Base interactions energy: -68.189 where: short stacking energy: -29.548 Base-Backbone interact. energy: -1.636 local terms energy: -39.567021 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -7.757 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: 48 Temperature: 1.000000 Total energy: -106.642381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.642381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.647143 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -26.588 Base-Backbone interact. energy: -1.385 local terms energy: -37.235389 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -8.100 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -104.780208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.780208 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -28.914 Base-Backbone interact. energy: -0.772 local terms energy: -34.745359 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.117 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: -0.000 (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: 48 Temperature: 1.100000 Total energy: -102.957378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984185 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.427 local terms energy: -35.127698 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -96.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394823 (E_RNA) where: Base-Base interactions energy: -61.896 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.080 local terms energy: -34.419435 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -102.226972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.226972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230009 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -28.299 Base-Backbone interact. energy: -0.414 local terms energy: -35.009755 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -91.006058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.006058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.006058 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.025 local terms energy: -29.582383 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -5.786 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -97.235423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.354885 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.963 local terms energy: -34.076766 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -3.847 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -91.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.301969 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -24.486 Base-Backbone interact. energy: -0.482 local terms energy: -32.620955 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -4.268 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -109.786068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.786068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.794925 (E_RNA) where: Base-Base interactions energy: -73.109 where: short stacking energy: -29.194 Base-Backbone interact. energy: -0.764 local terms energy: -35.922216 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -108.302716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.302716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.320035 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.014 local terms energy: -36.478515 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -9.333 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -101.729412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.729412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.734170 (E_RNA) where: Base-Base interactions energy: -66.693 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.002 local terms energy: -35.038636 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -9.273 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -105.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361713 (E_RNA) where: Base-Base interactions energy: -72.072 where: short stacking energy: -27.158 Base-Backbone interact. energy: -1.423 local terms energy: -31.866921 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: -0.000 (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: 49 Temperature: 1.100000 Total energy: -99.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.941389 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.793 local terms energy: -31.450786 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.076 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -5.444 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -98.490373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.490373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535103 (E_RNA) where: Base-Base interactions energy: -68.365 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.403 local terms energy: -29.766705 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -5.209 flat angles P-C4'-P energy: -2.536 tors. eta vs tors. theta energy: -7.129 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -102.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.377994 (E_RNA) where: Base-Base interactions energy: -67.367 where: short stacking energy: -27.828 Base-Backbone interact. energy: -1.225 local terms energy: -33.785748 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -95.463219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.463219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520598 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -25.639 Base-Backbone interact. energy: -0.001 local terms energy: -31.585110 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -1.195 tors. eta vs tors. theta energy: -9.193 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: 49 Temperature: 1.300000 Total energy: -95.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.654064 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -27.190 Base-Backbone interact. energy: -0.163 local terms energy: -28.539000 where: bonds (distance) C4'-P energy: -6.188 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -83.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.417306 (E_RNA) where: Base-Base interactions energy: -53.002 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.026 local terms energy: -31.389336 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.061 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -108.847283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.847283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.847283 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -30.213 Base-Backbone interact. energy: -1.002 local terms energy: -37.297743 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -110.201465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.201465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.210718 (E_RNA) where: Base-Base interactions energy: -72.630 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.688 local terms energy: -36.892318 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -9.298 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -102.848269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.848269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.889068 (E_RNA) where: Base-Base interactions energy: -65.610 where: short stacking energy: -22.375 Base-Backbone interact. energy: -0.001 local terms energy: -37.278438 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -101.660034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.660034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.700595 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -27.244 Base-Backbone interact. energy: -1.420 local terms energy: -31.684160 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -5.973 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -100.884800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999147 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -29.826 Base-Backbone interact. energy: 1.454 local terms energy: -30.250706 where: bonds (distance) C4'-P energy: -6.345 bonds (distance) P-C4' energy: -6.271 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -94.387484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432303 (E_RNA) where: Base-Base interactions energy: -61.695 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.018 local terms energy: -32.719661 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.043 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -95.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.701609 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.013 local terms energy: -27.619127 where: bonds (distance) C4'-P energy: -3.994 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -2.127 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -85.546849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.546849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.625744 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -18.211 Base-Backbone interact. energy: -0.519 local terms energy: -29.114376 where: bonds (distance) C4'-P energy: -4.300 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -6.069 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -93.550746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.688749 (E_RNA) where: Base-Base interactions energy: -54.594 where: short stacking energy: -22.340 Base-Backbone interact. energy: -0.001 local terms energy: -39.093690 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -93.099693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.113854 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.048 local terms energy: -28.432366 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -4.185 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -110.387060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387060 (E_RNA) where: Base-Base interactions energy: -73.618 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.829 local terms energy: -35.940199 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -2.990 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -104.975575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.975575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.007329 (E_RNA) where: Base-Base interactions energy: -71.202 where: short stacking energy: -30.496 Base-Backbone interact. energy: -0.916 local terms energy: -32.888694 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.331 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -3.152 tors. eta vs tors. theta energy: -5.548 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -104.370359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.427517 (E_RNA) where: Base-Base interactions energy: -71.913 where: short stacking energy: -30.501 Base-Backbone interact. energy: -0.003 local terms energy: -32.510769 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -6.033 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -105.566639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.580246 (E_RNA) where: Base-Base interactions energy: -68.169 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.062 local terms energy: -37.348929 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -7.609 flat angles C4'-P-C4' energy: -7.068 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -9.054 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: 51 Temperature: 1.100000 Total energy: -102.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.308991 (E_RNA) where: Base-Base interactions energy: -65.242 where: short stacking energy: -23.871 Base-Backbone interact. energy: -1.573 local terms energy: -35.493650 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -102.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592364 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.729 local terms energy: -33.105314 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.200000 Total energy: -99.951338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.951338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.951338 (E_RNA) where: Base-Base interactions energy: -68.633 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.009 local terms energy: -31.309158 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -2.817 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -84.227903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.227903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.768277 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -21.537 Base-Backbone interact. energy: -1.380 local terms energy: -28.883658 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -5.532 flat angles C4'-P-C4' energy: -4.588 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -86.027214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.027214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.040919 (E_RNA) where: Base-Base interactions energy: -56.777 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.032 local terms energy: -29.231995 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -4.132 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -97.641157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.808456 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.000 local terms energy: -32.589452 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.226 flat angles C4'-P-C4' energy: -6.463 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -107.114130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.151401 (E_RNA) where: Base-Base interactions energy: -67.741 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.396 local terms energy: -39.014230 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -7.660 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -106.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.739880 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -29.210 Base-Backbone interact. energy: -1.300 local terms energy: -35.907525 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -7.248 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: 52 Temperature: 1.000000 Total energy: -107.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.221422 (E_RNA) where: Base-Base interactions energy: -69.909 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.002 local terms energy: -37.310771 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -7.837 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -109.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.465409 (E_RNA) where: Base-Base interactions energy: -71.673 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.329 local terms energy: -37.463900 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -7.946 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -96.409444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.409444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.409444 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -23.617 Base-Backbone interact. energy: -0.001 local terms energy: -32.903202 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -103.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.909362 (E_RNA) where: Base-Base interactions energy: -68.602 where: short stacking energy: -29.186 Base-Backbone interact. energy: -1.064 local terms energy: -34.242918 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -94.465890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.465890 (E_RNA) where: Base-Base interactions energy: -61.623 where: short stacking energy: -24.988 Base-Backbone interact. energy: -0.015 local terms energy: -32.827561 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -4.413 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -98.307471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.677323 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -24.167 Base-Backbone interact. energy: -0.090 local terms energy: -37.646108 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -88.639891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.639891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.726296 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.045 local terms energy: -29.576696 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -90.936143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.936143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987333 (E_RNA) where: Base-Base interactions energy: -62.035 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.008 local terms energy: -28.943692 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -5.618 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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -106.530744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.530744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.549172 (E_RNA) where: Base-Base interactions energy: -68.471 where: short stacking energy: -27.953 Base-Backbone interact. energy: -0.002 local terms energy: -38.076647 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -105.561412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.561412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631066 (E_RNA) where: Base-Base interactions energy: -69.475 where: short stacking energy: -31.065 Base-Backbone interact. energy: -1.292 local terms energy: -34.863885 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -107.556419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.556419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.619564 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.299 local terms energy: -36.395616 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -102.745051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.745051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.871062 (E_RNA) where: Base-Base interactions energy: -66.704 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.679 local terms energy: -35.487184 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -103.375416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.430856 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -27.452 Base-Backbone interact. energy: -0.039 local terms energy: -38.149277 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -99.179112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.202205 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.754 local terms energy: -34.495537 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -93.403562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.525323 (E_RNA) where: Base-Base interactions energy: -60.954 where: short stacking energy: -23.577 Base-Backbone interact. energy: -1.531 local terms energy: -31.039668 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -5.600 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -6.108 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -100.118009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.135625 (E_RNA) where: Base-Base interactions energy: -64.065 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.403 local terms energy: -35.667389 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -9.081 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: -90.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.293673 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -25.502 Base-Backbone interact. energy: -0.090 local terms energy: -35.374764 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.133 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -74.276411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.276411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.437018 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -22.614 Base-Backbone interact. energy: -0.290 local terms energy: -21.898347 where: bonds (distance) C4'-P energy: -1.114 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -108.174303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.174303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.209787 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -30.518 Base-Backbone interact. energy: -0.000 local terms energy: -35.983849 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -107.354600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.354600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.354600 (E_RNA) where: Base-Base interactions energy: -73.546 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.020 local terms energy: -33.788459 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -3.450 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.760739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809269 (E_RNA) where: Base-Base interactions energy: -70.629 where: short stacking energy: -29.049 Base-Backbone interact. energy: -1.260 local terms energy: -34.919519 where: bonds (distance) C4'-P energy: -5.738 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -101.712442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.712442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733199 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.054 local terms energy: -34.510227 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -102.504554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.504554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550144 (E_RNA) where: Base-Base interactions energy: -67.522 where: short stacking energy: -27.013 Base-Backbone interact. energy: -1.249 local terms energy: -33.778905 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -7.493 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -101.134065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285574 (E_RNA) where: Base-Base interactions energy: -69.587 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.040 local terms energy: -31.658713 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -1.418 tors. eta vs tors. theta energy: -7.656 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: 54 Temperature: 1.200000 Total energy: -102.982236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.982236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.982236 (E_RNA) where: Base-Base interactions energy: -64.857 where: short stacking energy: -23.770 Base-Backbone interact. energy: -2.112 local terms energy: -36.012871 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -6.153 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -98.287511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.367018 (E_RNA) where: Base-Base interactions energy: -67.042 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.286 local terms energy: -31.039850 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -91.234512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.234512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.305037 (E_RNA) where: Base-Base interactions energy: -55.712 where: short stacking energy: -24.653 Base-Backbone interact. energy: -0.001 local terms energy: -35.591211 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -85.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.977184 (E_RNA) where: Base-Base interactions energy: -61.772 where: short stacking energy: -22.161 Base-Backbone interact. energy: -0.003 local terms energy: -24.201925 where: bonds (distance) C4'-P energy: -4.662 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -107.992089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.992089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.992089 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -31.180 Base-Backbone interact. energy: -1.380 local terms energy: -34.057558 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -103.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435537 (E_RNA) where: Base-Base interactions energy: -70.902 where: short stacking energy: -29.506 Base-Backbone interact. energy: -0.002 local terms energy: -32.531474 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -103.179032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.233381 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.008 local terms energy: -37.262167 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -104.497194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.546584 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -27.833 Base-Backbone interact. energy: -0.130 local terms energy: -35.022140 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -6.305 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -8.618 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -105.168697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.381966 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.850 local terms energy: -37.569736 where: bonds (distance) C4'-P energy: -5.966 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -100.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.038866 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.762 local terms energy: -31.490755 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -5.699 flat angles P-C4'-P energy: -3.266 tors. eta vs tors. theta energy: -7.323 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -94.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.361446 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.239 local terms energy: -30.284355 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -4.341 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749442 (E_RNA) where: Base-Base interactions energy: -60.811 where: short stacking energy: -24.177 Base-Backbone interact. energy: 0.887 local terms energy: -34.825602 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -7.562 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -91.724935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.744834 (E_RNA) where: Base-Base interactions energy: -63.654 where: short stacking energy: -23.582 Base-Backbone interact. energy: -0.374 local terms energy: -27.716426 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -6.457 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -1.708 tors. eta vs tors. theta energy: -7.070 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -84.161052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.167096 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.297 local terms energy: -30.641950 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -4.078 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -112.123337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.123337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.123337 (E_RNA) where: Base-Base interactions energy: -73.552 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.032 local terms energy: -38.539927 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -105.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792979 (E_RNA) where: Base-Base interactions energy: -69.506 where: short stacking energy: -29.633 Base-Backbone interact. energy: -0.005 local terms energy: -36.282810 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -7.348 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.081279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.081279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091635 (E_RNA) where: Base-Base interactions energy: -69.986 where: short stacking energy: -27.721 Base-Backbone interact. energy: -1.938 local terms energy: -35.168355 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -7.835 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: 56 Temperature: 1.050000 Total energy: -105.352680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.557988 (E_RNA) where: Base-Base interactions energy: -67.779 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.461 local terms energy: -37.318452 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -103.334977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.358963 (E_RNA) where: Base-Base interactions energy: -70.002 where: short stacking energy: -30.256 Base-Backbone interact. energy: 1.288 local terms energy: -34.645062 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -99.109451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.109451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.109451 (E_RNA) where: Base-Base interactions energy: -65.487 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.002 local terms energy: -33.620691 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -5.670 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -99.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.059103 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.914 local terms energy: -35.456986 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: -0.000 (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: -100.672856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.672856 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -27.977 Base-Backbone interact. energy: -0.001 local terms energy: -34.409031 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -5.022 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: -0.000 (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: 56 Temperature: 1.300000 Total energy: -93.818190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.938707 (E_RNA) where: Base-Base interactions energy: -65.502 where: short stacking energy: -23.528 Base-Backbone interact. energy: -0.807 local terms energy: -27.629383 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -4.318 flat angles C4'-P-C4' energy: -6.437 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -88.286409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.286409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.306091 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -17.797 Base-Backbone interact. energy: -0.688 local terms energy: -31.285702 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -6.642 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -4.919 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -108.496610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.500665 (E_RNA) where: Base-Base interactions energy: -70.338 where: short stacking energy: -25.108 Base-Backbone interact. energy: -1.119 local terms energy: -37.043659 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.176 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -106.352399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.363033 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.892 local terms energy: -34.952554 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -4.651 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -7.827 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: 57 Temperature: 1.000000 Total energy: -106.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.218643 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.000 local terms energy: -32.231183 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -1.213 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -103.739675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.739675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.739675 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -20.588 Base-Backbone interact. energy: -1.860 local terms energy: -37.797224 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.100000 Total energy: -100.010250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.027663 (E_RNA) where: Base-Base interactions energy: -60.943 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.321 local terms energy: -38.763550 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -7.501 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: 57 Temperature: 1.150000 Total energy: -97.784513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.892979 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.489 local terms energy: -34.059410 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -101.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.633969 (E_RNA) where: Base-Base interactions energy: -65.871 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.869 local terms energy: -34.893687 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -6.997 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -99.420341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.420341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439372 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.516 local terms energy: -31.393537 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -6.234 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.521552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.521552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597138 (E_RNA) where: Base-Base interactions energy: -58.655 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.008 local terms energy: -30.933929 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -91.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.653919 (E_RNA) where: Base-Base interactions energy: -61.743 where: short stacking energy: -21.671 Base-Backbone interact. energy: 0.355 local terms energy: -30.266042 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -1.880 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -103.679543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.812599 (E_RNA) where: Base-Base interactions energy: -68.033 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.019 local terms energy: -35.760587 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -2.385 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -104.091445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.091445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323228 (E_RNA) where: Base-Base interactions energy: -66.825 where: short stacking energy: -29.615 Base-Backbone interact. energy: -1.386 local terms energy: -36.111751 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -111.973064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980380 (E_RNA) where: Base-Base interactions energy: -73.683 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.093 local terms energy: -38.204557 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -9.066 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -100.964338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.964338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971360 (E_RNA) where: Base-Base interactions energy: -68.204 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.444 local terms energy: -32.324057 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -7.061 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -1.578 tors. eta vs tors. theta energy: -9.733 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -105.289805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.289805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.289805 (E_RNA) where: Base-Base interactions energy: -68.347 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.003 local terms energy: -36.939290 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -98.443954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.443954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.712009 (E_RNA) where: Base-Base interactions energy: -65.464 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.007 local terms energy: -33.240707 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -93.588844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.588844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664725 (E_RNA) where: Base-Base interactions energy: -58.571 where: short stacking energy: -23.459 Base-Backbone interact. energy: -0.119 local terms energy: -34.975198 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.368 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -98.909680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.909680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027936 (E_RNA) where: Base-Base interactions energy: -64.454 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.616 local terms energy: -33.957567 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -4.057 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -88.133795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.311898 (E_RNA) where: Base-Base interactions energy: -59.536 where: short stacking energy: -20.407 Base-Backbone interact. energy: -0.005 local terms energy: -28.771393 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -5.091 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -91.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033807 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -21.395 Base-Backbone interact. energy: -1.826 local terms energy: -30.886213 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -3.147 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -108.105476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.229848 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -29.400 Base-Backbone interact. energy: -1.443 local terms energy: -35.965540 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -112.606210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.606210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.687403 (E_RNA) where: Base-Base interactions energy: -70.811 where: short stacking energy: -29.613 Base-Backbone interact. energy: -1.275 local terms energy: -40.601130 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -101.214335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.214335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.274250 (E_RNA) where: Base-Base interactions energy: -64.529 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.209 local terms energy: -36.536209 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -6.998 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.018437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.018437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.026466 (E_RNA) where: Base-Base interactions energy: -68.105 where: short stacking energy: -30.491 Base-Backbone interact. energy: -1.422 local terms energy: -33.499587 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -2.548 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -103.164995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.164995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.164995 (E_RNA) where: Base-Base interactions energy: -68.991 where: short stacking energy: -28.772 Base-Backbone interact. energy: -1.918 local terms energy: -32.256458 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -4.811 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.150000 Total energy: -98.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.308819 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.727 local terms energy: -31.638633 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -4.469 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -5.884 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -94.479283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.479283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.479289 (E_RNA) where: Base-Base interactions energy: -59.845 where: short stacking energy: -22.228 Base-Backbone interact. energy: 1.062 local terms energy: -35.696453 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -98.405030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.405030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.405030 (E_RNA) where: Base-Base interactions energy: -68.200 where: short stacking energy: -27.153 Base-Backbone interact. energy: -1.092 local terms energy: -29.112668 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -3.850 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.300000 Total energy: -95.740048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.740048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.764582 (E_RNA) where: Base-Base interactions energy: -64.593 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.041 local terms energy: -31.131191 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -88.968594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.968594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.009774 (E_RNA) where: Base-Base interactions energy: -59.019 where: short stacking energy: -20.661 Base-Backbone interact. energy: -0.828 local terms energy: -29.162831 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -109.500788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.500788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.500788 (E_RNA) where: Base-Base interactions energy: -71.702 where: short stacking energy: -30.142 Base-Backbone interact. energy: -1.669 local terms energy: -36.129353 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -8.518 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: 60 Temperature: 0.950000 Total energy: -110.909813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909846 (E_RNA) where: Base-Base interactions energy: -74.708 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.718 local terms energy: -35.483858 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.000000 Total energy: -106.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.154750 (E_RNA) where: Base-Base interactions energy: -69.652 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.347 local terms energy: -36.155624 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -1.488 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -98.232676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.232676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.232676 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.169 local terms energy: -28.079376 where: bonds (distance) C4'-P energy: -5.954 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -1.902 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: -0.000 (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: 60 Temperature: 1.100000 Total energy: -103.664364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.664364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779669 (E_RNA) where: Base-Base interactions energy: -69.160 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.066 local terms energy: -34.553917 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -98.100589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.100589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.100589 (E_RNA) where: Base-Base interactions energy: -64.806 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.254 local terms energy: -33.041210 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -4.533 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.200000 Total energy: -102.473670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.507064 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.000 local terms energy: -34.269101 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -9.525 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -94.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.800021 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.478 local terms energy: -30.669802 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -87.240428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.240428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.277753 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -23.232 Base-Backbone interact. energy: -0.730 local terms energy: -31.811640 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -3.965 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: 60 Temperature: 1.350000 Total energy: -85.694275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.877462 (E_RNA) where: Base-Base interactions energy: -59.919 where: short stacking energy: -18.282 Base-Backbone interact. energy: -0.211 local terms energy: -25.747781 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: 0.091 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -108.659965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.685011 (E_RNA) where: Base-Base interactions energy: -69.266 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.614 local terms energy: -38.805570 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -105.703270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.703270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703270 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.579 local terms energy: -33.490937 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -5.982 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: -0.000 (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: 61 Temperature: 1.000000 Total energy: -106.158111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.158111 (E_RNA) where: Base-Base interactions energy: -70.430 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.000 local terms energy: -35.727135 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.050000 Total energy: -106.867648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.009094 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.942 local terms energy: -37.278184 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -100.902002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.902002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.902002 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -26.448 Base-Backbone interact. energy: -1.231 local terms energy: -30.066304 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -1.208 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -98.837372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.837372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.858495 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.354 local terms energy: -31.244870 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -4.788 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -4.972 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.798535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.898772 (E_RNA) where: Base-Base interactions energy: -62.945 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.093 local terms energy: -34.860816 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -98.985815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985815 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.272 local terms energy: -32.756064 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -2.627 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -84.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.927089 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -21.555 Base-Backbone interact. energy: -0.086 local terms energy: -28.372203 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -90.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.661843 (E_RNA) where: Base-Base interactions energy: -56.804 where: short stacking energy: -21.556 Base-Backbone interact. energy: -0.138 local terms energy: -33.720331 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -5.623 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -109.096061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.096061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191268 (E_RNA) where: Base-Base interactions energy: -72.860 where: short stacking energy: -28.972 Base-Backbone interact. energy: -1.820 local terms energy: -34.511709 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.165 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -107.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.415892 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -29.523 Base-Backbone interact. energy: -0.951 local terms energy: -37.345763 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -104.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.574825 (E_RNA) where: Base-Base interactions energy: -71.317 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.001 local terms energy: -33.257158 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -3.880 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -9.269 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -102.407099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.407099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.515262 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.099 local terms energy: -37.672014 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -99.943618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.051350 (E_RNA) where: Base-Base interactions energy: -61.990 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.001 local terms energy: -38.060467 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -8.655 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -101.317348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.317348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.367678 (E_RNA) where: Base-Base interactions energy: -66.566 where: short stacking energy: -26.300 Base-Backbone interact. energy: -0.641 local terms energy: -34.160385 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -9.149 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -98.668669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.668669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703785 (E_RNA) where: Base-Base interactions energy: -65.792 where: short stacking energy: -29.339 Base-Backbone interact. energy: -0.781 local terms energy: -32.130679 where: bonds (distance) C4'-P energy: -2.930 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -95.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.747437 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -24.268 Base-Backbone interact. energy: -0.694 local terms energy: -31.045994 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -4.283 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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -99.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262544 (E_RNA) where: Base-Base interactions energy: -66.729 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.369 local terms energy: -32.164974 where: bonds (distance) C4'-P energy: -5.606 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: -0.000 (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: 62 Temperature: 1.350000 Total energy: -87.461556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.616295 (E_RNA) where: Base-Base interactions energy: -57.761 where: short stacking energy: -20.324 Base-Backbone interact. energy: -0.611 local terms energy: -29.243735 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -5.050 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -107.487748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.487748 (E_RNA) where: Base-Base interactions energy: -69.640 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.011 local terms energy: -37.836702 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.448 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 0.950000 Total energy: -108.742474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.742474 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -30.158 Base-Backbone interact. energy: -1.241 local terms energy: -37.713376 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.627 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -9.568 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -103.687011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.735345 (E_RNA) where: Base-Base interactions energy: -70.302 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.369 local terms energy: -33.064610 where: bonds (distance) C4'-P energy: -4.740 bonds (distance) P-C4' energy: -6.727 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -106.077688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.217904 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.687 local terms energy: -36.672588 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -99.472693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.472693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.472693 (E_RNA) where: Base-Base interactions energy: -65.792 where: short stacking energy: -25.729 Base-Backbone interact. energy: -0.007 local terms energy: -33.674268 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -1.582 tors. eta vs tors. theta energy: -7.410 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -99.210999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266477 (E_RNA) where: Base-Base interactions energy: -68.200 where: short stacking energy: -26.490 Base-Backbone interact. energy: -0.784 local terms energy: -30.282219 where: bonds (distance) C4'-P energy: -4.888 bonds (distance) P-C4' energy: -7.043 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.064033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.332395 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -23.250 Base-Backbone interact. energy: -0.175 local terms energy: -35.513790 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -95.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.300977 (E_RNA) where: Base-Base interactions energy: -64.627 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.200 local terms energy: -30.473935 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -4.758 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -91.621000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.621000 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -23.837 Base-Backbone interact. energy: -0.101 local terms energy: -26.261543 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.350000 Total energy: -90.378197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.378197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.386071 (E_RNA) where: Base-Base interactions energy: -58.942 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.062 local terms energy: -31.382385 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -6.919 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -107.702858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.702858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.704308 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.320 local terms energy: -35.166983 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -104.247734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.274013 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.031 local terms energy: -33.962046 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -105.896555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.896555 (E_RNA) where: Base-Base interactions energy: -74.643 where: short stacking energy: -32.023 Base-Backbone interact. energy: 3.369 local terms energy: -34.622297 where: bonds (distance) C4'-P energy: -6.110 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.154 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -9.335 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -104.294172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.294172 (E_RNA) where: Base-Base interactions energy: -68.933 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.121 local terms energy: -35.240348 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: -0.000 (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: 64 Temperature: 1.100000 Total energy: -102.571419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.571419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.628011 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -25.610 Base-Backbone interact. energy: -1.167 local terms energy: -35.503463 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -6.024 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -97.747646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.831561 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -23.646 Base-Backbone interact. energy: -1.084 local terms energy: -32.748936 where: bonds (distance) C4'-P energy: -5.082 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -95.882010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882010 (E_RNA) where: Base-Base interactions energy: -61.325 where: short stacking energy: -25.102 Base-Backbone interact. energy: -2.910 local terms energy: -31.646675 where: bonds (distance) C4'-P energy: -3.423 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -88.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.444385 (E_RNA) where: Base-Base interactions energy: -60.006 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.002 local terms energy: -28.435969 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -2.559 tors. eta vs tors. theta energy: -6.581 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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -89.257983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.444730 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -20.365 Base-Backbone interact. energy: 0.553 local terms energy: -35.482619 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -77.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.240894 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -16.593 Base-Backbone interact. energy: -0.718 local terms energy: -29.860338 where: bonds (distance) C4'-P energy: -3.966 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -109.219168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.303990 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -29.879 Base-Backbone interact. energy: -1.290 local terms energy: -36.784821 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -104.341415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350382 (E_RNA) where: Base-Base interactions energy: -67.045 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.101 local terms energy: -37.204372 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -6.353 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -103.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.063319 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.178 local terms energy: -35.648744 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.050000 Total energy: -103.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.334245 (E_RNA) where: Base-Base interactions energy: -70.105 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.965 local terms energy: -32.264459 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -5.775 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: 65 Temperature: 1.100000 Total energy: -104.844930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.901186 (E_RNA) where: Base-Base interactions energy: -72.255 where: short stacking energy: -31.497 Base-Backbone interact. energy: -1.109 local terms energy: -31.537633 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -95.045152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.045152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.114953 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -22.483 Base-Backbone interact. energy: -0.292 local terms energy: -31.423825 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -99.914153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004590 (E_RNA) where: Base-Base interactions energy: -68.394 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.748 local terms energy: -30.862582 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -2.690 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -94.882122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.882122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.882122 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -21.850 Base-Backbone interact. energy: -0.294 local terms energy: -32.359472 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -94.481166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.481166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.502177 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -22.078 Base-Backbone interact. energy: -0.064 local terms energy: -28.722453 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -3.901 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -4.143 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -92.877647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923888 (E_RNA) where: Base-Base interactions energy: -63.109 where: short stacking energy: -26.612 Base-Backbone interact. energy: -0.018 local terms energy: -29.796940 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -2.850 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -104.980195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980195 (E_RNA) where: Base-Base interactions energy: -73.275 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.595 local terms energy: -31.109522 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -2.399 tors. eta vs tors. theta energy: -5.602 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -105.734659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766692 (E_RNA) where: Base-Base interactions energy: -69.912 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.835 local terms energy: -35.020148 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -5.353 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -101.509039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604760 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.005 local terms energy: -32.576677 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -107.177421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.177421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177421 (E_RNA) where: Base-Base interactions energy: -67.056 where: short stacking energy: -29.195 Base-Backbone interact. energy: -1.683 local terms energy: -38.438922 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.100000 Total energy: -100.709880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.721900 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.113 local terms energy: -35.917727 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -7.424 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -102.256366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.256366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.256366 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.001 local terms energy: -32.647198 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -6.509 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: -0.000 (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: 66 Temperature: 1.200000 Total energy: -98.110738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.110738 (E_RNA) where: Base-Base interactions energy: -65.496 where: short stacking energy: -26.107 Base-Backbone interact. energy: -1.171 local terms energy: -31.443799 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -3.058 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -92.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149129 (E_RNA) where: Base-Base interactions energy: -63.066 where: short stacking energy: -22.522 Base-Backbone interact. energy: -0.620 local terms energy: -28.463935 where: bonds (distance) C4'-P energy: -3.992 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -4.961 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: 66 Temperature: 1.300000 Total energy: -92.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.646736 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -22.660 Base-Backbone interact. energy: -1.751 local terms energy: -28.442741 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -4.306 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: -0.000 (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: 66 Temperature: 1.350000 Total energy: -90.457628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.457628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.532561 (E_RNA) where: Base-Base interactions energy: -57.151 where: short stacking energy: -19.674 Base-Backbone interact. energy: -0.770 local terms energy: -32.611404 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -5.993 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -106.860408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.860408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.870998 (E_RNA) where: Base-Base interactions energy: -73.562 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.000 local terms energy: -33.309261 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -105.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.035812 (E_RNA) where: Base-Base interactions energy: -66.007 where: short stacking energy: -22.845 Base-Backbone interact. energy: -0.654 local terms energy: -38.375337 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: -0.000 (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: 67 Temperature: 1.000000 Total energy: -108.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.259189 (E_RNA) where: Base-Base interactions energy: -72.786 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.121 local terms energy: -35.352758 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -102.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.084330 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.693 local terms energy: -33.011407 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: -0.000 (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: 67 Temperature: 1.100000 Total energy: -106.322680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.340959 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -28.804 Base-Backbone interact. energy: -0.397 local terms energy: -37.122398 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -103.098121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.098121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.098121 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.000 local terms energy: -30.391990 where: bonds (distance) C4'-P energy: -2.715 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -7.436 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -97.891627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951115 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -29.363 Base-Backbone interact. energy: -0.002 local terms energy: -33.893530 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -6.444 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: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -93.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.872540 (E_RNA) where: Base-Base interactions energy: -63.363 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.912 local terms energy: -29.597560 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -1.088 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -90.266316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.266316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.268643 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -22.142 Base-Backbone interact. energy: -0.002 local terms energy: -30.912343 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -5.975 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -76.389735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.501616 (E_RNA) where: Base-Base interactions energy: -46.152 where: short stacking energy: -16.088 Base-Backbone interact. energy: -0.061 local terms energy: -30.289097 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.252182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.252182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262583 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -25.162 Base-Backbone interact. energy: -0.289 local terms energy: -39.249185 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -109.470012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.494940 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.874 local terms energy: -36.216276 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -105.389169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.452995 (E_RNA) where: Base-Base interactions energy: -68.602 where: short stacking energy: -28.738 Base-Backbone interact. energy: -1.005 local terms energy: -35.846341 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -104.071317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071317 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.510 local terms energy: -31.319409 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -4.797 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.100000 Total energy: -96.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.581258 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -26.998 Base-Backbone interact. energy: -0.331 local terms energy: -33.092412 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -94.495793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.495793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.555579 (E_RNA) where: Base-Base interactions energy: -63.417 where: short stacking energy: -24.111 Base-Backbone interact. energy: -0.078 local terms energy: -31.060230 where: bonds (distance) C4'-P energy: -5.449 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -6.801 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -97.477243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.482035 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.109 local terms energy: -33.878821 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.276 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -99.410518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.410518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.478600 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -24.351 Base-Backbone interact. energy: -0.202 local terms energy: -34.458307 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -90.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.928625 (E_RNA) where: Base-Base interactions energy: -65.298 where: short stacking energy: -26.780 Base-Backbone interact. energy: -1.586 local terms energy: -24.044508 where: bonds (distance) C4'-P energy: -3.808 bonds (distance) P-C4' energy: -2.292 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -5.054 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214727 (E_RNA) where: Base-Base interactions energy: -58.351 where: short stacking energy: -20.968 Base-Backbone interact. energy: -0.299 local terms energy: -32.565359 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -109.473828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.473828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.480114 (E_RNA) where: Base-Base interactions energy: -70.205 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.429 local terms energy: -38.846178 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -102.070483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126017 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.404 local terms energy: -32.208055 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: -6.826 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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -108.214200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.240222 (E_RNA) where: Base-Base interactions energy: -72.547 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.583 local terms energy: -35.110320 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -106.878278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.878278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.878278 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -29.311 Base-Backbone interact. energy: -1.594 local terms energy: -34.920889 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -5.754 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -100.216352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.216352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216352 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.004 local terms energy: -35.382309 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -7.793 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -100.696905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.696905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.744328 (E_RNA) where: Base-Base interactions energy: -68.116 where: short stacking energy: -31.241 Base-Backbone interact. energy: -0.481 local terms energy: -32.146598 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -4.729 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -7.426 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -96.668496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.672585 (E_RNA) where: Base-Base interactions energy: -66.330 where: short stacking energy: -24.457 Base-Backbone interact. energy: -0.687 local terms energy: -29.655583 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -5.547 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: 69 Temperature: 1.250000 Total energy: -93.211830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.211830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.629078 (E_RNA) where: Base-Base interactions energy: -61.677 where: short stacking energy: -25.841 Base-Backbone interact. energy: -2.195 local terms energy: -29.756406 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -1.637 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.482334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.482334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508035 (E_RNA) where: Base-Base interactions energy: -60.786 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.000 local terms energy: -31.722154 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -4.124 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -91.774199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.785707 (E_RNA) where: Base-Base interactions energy: -61.987 where: short stacking energy: -26.225 Base-Backbone interact. energy: -0.003 local terms energy: -29.796067 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -6.442 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -109.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842645 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.000 local terms energy: -38.265980 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -9.510 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -109.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.523365 (E_RNA) where: Base-Base interactions energy: -70.666 where: short stacking energy: -29.623 Base-Backbone interact. energy: -1.157 local terms energy: -37.700435 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -101.632888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.632888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.649466 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -24.759 Base-Backbone interact. energy: -1.273 local terms energy: -30.684389 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -4.460 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -4.551 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -104.955010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.955010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.955010 (E_RNA) where: Base-Base interactions energy: -68.683 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.571 local terms energy: -35.701117 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: -0.000 (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: 70 Temperature: 1.100000 Total energy: -99.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.280050 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -26.034 Base-Backbone interact. energy: -1.597 local terms energy: -34.687182 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -99.003119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091262 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -22.924 Base-Backbone interact. energy: -0.253 local terms energy: -35.038128 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -92.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.431584 (E_RNA) where: Base-Base interactions energy: -58.601 where: short stacking energy: -19.551 Base-Backbone interact. energy: -0.108 local terms energy: -33.723134 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -98.690575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.690575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.713018 (E_RNA) where: Base-Base interactions energy: -64.314 where: short stacking energy: -19.197 Base-Backbone interact. energy: -0.883 local terms energy: -33.515358 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -96.504501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.504501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.504501 (E_RNA) where: Base-Base interactions energy: -62.928 where: short stacking energy: -23.076 Base-Backbone interact. energy: 0.147 local terms energy: -33.723713 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.353 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -97.525213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.529965 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.473 local terms energy: -32.879109 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -3.511 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -106.554606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.554606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.554606 (E_RNA) where: Base-Base interactions energy: -69.158 where: short stacking energy: -28.978 Base-Backbone interact. energy: -1.424 local terms energy: -35.972316 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 0.950000 Total energy: -106.093552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.093552 (E_RNA) where: Base-Base interactions energy: -71.357 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.049 local terms energy: -34.687598 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.000000 Total energy: -102.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670597 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.851 local terms energy: -32.494973 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -101.790185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790185 (E_RNA) where: Base-Base interactions energy: -68.607 where: short stacking energy: -26.930 Base-Backbone interact. energy: -1.333 local terms energy: -31.849594 where: bonds (distance) C4'-P energy: -3.793 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -103.082550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.092547 (E_RNA) where: Base-Base interactions energy: -69.600 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.002 local terms energy: -33.490709 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.052 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -98.183602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.183602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276889 (E_RNA) where: Base-Base interactions energy: -64.651 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.386 local terms energy: -33.239968 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -4.748 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -96.459052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.470123 (E_RNA) where: Base-Base interactions energy: -70.242 where: short stacking energy: -31.525 Base-Backbone interact. energy: -0.005 local terms energy: -26.223468 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: 3.007 tors. eta vs tors. theta energy: -7.766 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -98.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924985 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.025 local terms energy: -32.525945 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -7.146 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -91.083661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.098711 (E_RNA) where: Base-Base interactions energy: -61.513 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.825 local terms energy: -28.761502 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -4.795 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -93.777332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.777332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.791993 (E_RNA) where: Base-Base interactions energy: -57.026 where: short stacking energy: -22.141 Base-Backbone interact. energy: -0.482 local terms energy: -36.283788 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -110.633665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.633665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.633665 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -31.356 Base-Backbone interact. energy: -1.372 local terms energy: -35.105675 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -6.034 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -106.778529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.778529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807777 (E_RNA) where: Base-Base interactions energy: -72.638 where: short stacking energy: -28.410 Base-Backbone interact. energy: -1.534 local terms energy: -32.635290 where: bonds (distance) C4'-P energy: -3.034 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -5.780 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: 72 Temperature: 1.000000 Total energy: -104.017713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.017713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075552 (E_RNA) where: Base-Base interactions energy: -74.808 where: short stacking energy: -31.342 Base-Backbone interact. energy: -0.000 local terms energy: -29.267590 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.750 flat angles C4'-P-C4' energy: -5.300 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -106.610464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610464 (E_RNA) where: Base-Base interactions energy: -69.038 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.004 local terms energy: -37.569297 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -100.416780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.416780 (E_RNA) where: Base-Base interactions energy: -68.788 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.154 local terms energy: -31.475353 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -104.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.917434 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -31.089 Base-Backbone interact. energy: -0.676 local terms energy: -32.418006 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -5.016 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: 72 Temperature: 1.200000 Total energy: -95.607872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.607872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.659523 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.000 local terms energy: -28.923803 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -7.439 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -4.752 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -90.047349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.047349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114732 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.003 local terms energy: -30.773010 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -89.391361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.425128 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.153 local terms energy: -28.036951 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -7.138 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: -6.252 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -93.610240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698029 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -18.616 Base-Backbone interact. energy: -0.052 local terms energy: -34.354967 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -108.018418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.018418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019777 (E_RNA) where: Base-Base interactions energy: -71.874 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.047 local terms energy: -36.098436 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -105.095775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.120955 (E_RNA) where: Base-Base interactions energy: -71.989 where: short stacking energy: -28.998 Base-Backbone interact. energy: 0.290 local terms energy: -33.421598 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -102.983629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.992113 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -24.521 Base-Backbone interact. energy: -0.027 local terms energy: -37.519990 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -99.956359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.956359 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -24.426 Base-Backbone interact. energy: -1.051 local terms energy: -36.116312 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.100000 Total energy: -94.027237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.027237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027237 (E_RNA) where: Base-Base interactions energy: -61.679 where: short stacking energy: -22.357 Base-Backbone interact. energy: -0.297 local terms energy: -32.051100 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.150000 Total energy: -101.023208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.023208 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.240 local terms energy: -32.846282 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -6.496 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -99.988477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.988477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.988477 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -26.818 Base-Backbone interact. energy: -1.481 local terms energy: -31.076509 where: bonds (distance) C4'-P energy: -4.884 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.250000 Total energy: -102.998416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.998416 (E_RNA) where: Base-Base interactions energy: -69.233 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.888 local terms energy: -32.877761 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.300000 Total energy: -85.882572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.882572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947035 (E_RNA) where: Base-Base interactions energy: -57.617 where: short stacking energy: -20.231 Base-Backbone interact. energy: -0.114 local terms energy: -28.216337 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -5.805 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -79.575998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716855 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -17.036 Base-Backbone interact. energy: 0.090 local terms energy: -24.296378 where: bonds (distance) C4'-P energy: -4.968 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -4.391 flat angles P-C4'-P energy: -0.778 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -104.261665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.261665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.278208 (E_RNA) where: Base-Base interactions energy: -73.183 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.252 local terms energy: -30.843189 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -6.894 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: 74 Temperature: 0.950000 Total energy: -106.574607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.574607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874259 (E_RNA) where: Base-Base interactions energy: -69.273 where: short stacking energy: -26.672 Base-Backbone interact. energy: -0.022 local terms energy: -37.579347 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -105.798682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817464 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.667 local terms energy: -39.282971 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -8.470 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: 74 Temperature: 1.050000 Total energy: -102.017762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.017762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017762 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.504 local terms energy: -31.248166 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -102.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.129764 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -27.157 Base-Backbone interact. energy: -0.002 local terms energy: -34.787728 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -101.446695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.446695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.486552 (E_RNA) where: Base-Base interactions energy: -63.311 where: short stacking energy: -22.995 Base-Backbone interact. energy: -0.565 local terms energy: -37.610777 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -97.122524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.122524 (E_RNA) where: Base-Base interactions energy: -62.443 where: short stacking energy: -25.921 Base-Backbone interact. energy: -1.064 local terms energy: -33.615997 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -96.459406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.778756 (E_RNA) where: Base-Base interactions energy: -68.124 where: short stacking energy: -27.968 Base-Backbone interact. energy: 0.767 local terms energy: -29.420873 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -91.303006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.303006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.502450 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -21.598 Base-Backbone interact. energy: -0.516 local terms energy: -31.642545 where: bonds (distance) C4'-P energy: -6.155 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -1.947 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -87.472722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.472722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.549671 (E_RNA) where: Base-Base interactions energy: -60.603 where: short stacking energy: -23.748 Base-Backbone interact. energy: 1.615 local terms energy: -28.561768 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -105.157363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.157363 (E_RNA) where: Base-Base interactions energy: -74.856 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.044 local terms energy: -30.257502 where: bonds (distance) C4'-P energy: -4.537 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -107.394033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.394033 (E_RNA) where: Base-Base interactions energy: -70.636 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.814 local terms energy: -35.944023 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -4.717 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -101.209982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209982 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.004 local terms energy: -32.354543 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: -0.000 (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: 75 Temperature: 1.050000 Total energy: -103.014069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.016240 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.062 local terms energy: -36.700436 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -101.955686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.955686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981261 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -25.137 Base-Backbone interact. energy: -0.403 local terms energy: -34.589172 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -103.326563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.326563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.470075 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.000 local terms energy: -32.300628 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -103.910245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.910245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.910245 (E_RNA) where: Base-Base interactions energy: -71.601 where: short stacking energy: -28.845 Base-Backbone interact. energy: 0.413 local terms energy: -32.722225 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -3.326 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: -0.000 (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: 75 Temperature: 1.250000 Total energy: -98.330612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.330612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.339647 (E_RNA) where: Base-Base interactions energy: -68.716 where: short stacking energy: -24.080 Base-Backbone interact. energy: -0.029 local terms energy: -29.594362 where: bonds (distance) C4'-P energy: -5.598 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -1.289 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -96.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.998689 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -25.157 Base-Backbone interact. energy: -0.290 local terms energy: -31.504885 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -93.561182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.561182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.730260 (E_RNA) where: Base-Base interactions energy: -60.183 where: short stacking energy: -24.593 Base-Backbone interact. energy: -0.001 local terms energy: -33.546627 where: bonds (distance) C4'-P energy: -5.459 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -106.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.082156 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -28.699 Base-Backbone interact. energy: -0.024 local terms energy: -35.405131 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -7.681 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -99.648682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.648682 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.000 local terms energy: -27.483871 where: bonds (distance) C4'-P energy: -2.865 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -5.727 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -102.647819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.647819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.688574 (E_RNA) where: Base-Base interactions energy: -67.195 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.008 local terms energy: -35.486281 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -103.976227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.976227 (E_RNA) where: Base-Base interactions energy: -66.429 where: short stacking energy: -29.386 Base-Backbone interact. energy: -0.138 local terms energy: -37.408487 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.071 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -101.307657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.307657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355324 (E_RNA) where: Base-Base interactions energy: -66.201 where: short stacking energy: -26.032 Base-Backbone interact. energy: -0.723 local terms energy: -34.431345 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -102.283051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.283051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.311502 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.358 local terms energy: -37.140487 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.763 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -97.269764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.344566 (E_RNA) where: Base-Base interactions energy: -67.220 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.486 local terms energy: -29.637957 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -5.191 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -5.378 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: 76 Temperature: 1.250000 Total energy: -102.864116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.864116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.882944 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.000 local terms energy: -37.166559 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -94.609592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.609592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.644877 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -22.459 Base-Backbone interact. energy: -1.370 local terms energy: -30.080091 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -4.170 flat angles C4'-P-C4' energy: -6.218 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -72.247998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.570353 (E_RNA) where: Base-Base interactions energy: -50.947 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.926 local terms energy: -21.697634 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -1.724 flat angles C4'-P-C4' energy: -4.037 flat angles P-C4'-P energy: -2.893 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -109.865245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.865245 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -27.668 Base-Backbone interact. energy: -1.650 local terms energy: -37.573980 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -105.971649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.971649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.044140 (E_RNA) where: Base-Base interactions energy: -70.680 where: short stacking energy: -31.085 Base-Backbone interact. energy: -1.370 local terms energy: -33.994441 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -100.321600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.321600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.321600 (E_RNA) where: Base-Base interactions energy: -67.939 where: short stacking energy: -27.836 Base-Backbone interact. energy: -0.419 local terms energy: -31.963255 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -106.074008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.306529 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.364 local terms energy: -35.263979 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -102.326461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326461 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -25.215 Base-Backbone interact. energy: -1.385 local terms energy: -36.830928 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.150000 Total energy: -97.170072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239502 (E_RNA) where: Base-Base interactions energy: -64.348 where: short stacking energy: -26.033 Base-Backbone interact. energy: -0.495 local terms energy: -32.396017 where: bonds (distance) C4'-P energy: -4.416 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -7.078 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: 77 Temperature: 1.200000 Total energy: -97.266247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350323 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.346 local terms energy: -34.083137 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -102.608129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.767259 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -32.059 Base-Backbone interact. energy: -0.001 local terms energy: -36.613312 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -85.202120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.038596 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -27.733 Base-Backbone interact. energy: -0.047 local terms energy: -35.068354 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -52.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.871973 (E_RNA) where: Base-Base interactions energy: -29.766 where: short stacking energy: -16.749 Base-Backbone interact. energy: -0.082 local terms energy: -24.024668 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -3.497 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -108.892281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892281 (E_RNA) where: Base-Base interactions energy: -73.629 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.056 local terms energy: -35.207290 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 0.950000 Total energy: -111.360237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.360237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.371612 (E_RNA) where: Base-Base interactions energy: -73.211 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.739 local terms energy: -37.421923 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -104.763305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.763305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801474 (E_RNA) where: Base-Base interactions energy: -65.538 where: short stacking energy: -30.356 Base-Backbone interact. energy: -0.000 local terms energy: -39.263000 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -7.790 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: 78 Temperature: 1.050000 Total energy: -103.162075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.162075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.162603 (E_RNA) where: Base-Base interactions energy: -70.314 where: short stacking energy: -30.964 Base-Backbone interact. energy: -1.542 local terms energy: -31.307325 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -4.605 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -99.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.910543 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -27.884 Base-Backbone interact. energy: -0.423 local terms energy: -31.930898 where: bonds (distance) C4'-P energy: -4.731 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -5.540 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -96.379447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.386021 (E_RNA) where: Base-Base interactions energy: -65.226 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.692 local terms energy: -30.468199 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -5.053 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -99.240550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.240550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.292798 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -21.465 Base-Backbone interact. energy: -0.096 local terms energy: -38.344468 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -6.289 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -97.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.344467 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -21.756 Base-Backbone interact. energy: -1.118 local terms energy: -34.622661 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -6.288 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: 78 Temperature: 1.300000 Total energy: -77.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.154868 (E_RNA) where: Base-Base interactions energy: -56.850 where: short stacking energy: -28.342 Base-Backbone interact. energy: -0.000 local terms energy: -21.304516 where: bonds (distance) C4'-P energy: -1.300 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -5.425 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -69.981808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.981808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.001507 (E_RNA) where: Base-Base interactions energy: -43.859 where: short stacking energy: -17.566 Base-Backbone interact. energy: -0.243 local terms energy: -26.899345 where: bonds (distance) C4'-P energy: -1.850 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -109.670564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.670564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.713083 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.326 local terms energy: -39.085615 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -105.631481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631481 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.029 local terms energy: -35.752615 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: -0.000 (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: 79 Temperature: 1.000000 Total energy: -106.580091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.580091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604680 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -28.650 Base-Backbone interact. energy: 0.958 local terms energy: -37.308509 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -99.452240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531875 (E_RNA) where: Base-Base interactions energy: -66.533 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.037 local terms energy: -32.962162 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -98.139167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139167 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.031 local terms energy: -31.176035 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.150000 Total energy: -101.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.543584 (E_RNA) where: Base-Base interactions energy: -69.801 where: short stacking energy: -30.754 Base-Backbone interact. energy: -0.670 local terms energy: -31.071833 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -6.717 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -100.741860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.875808 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -26.793 Base-Backbone interact. energy: -1.576 local terms energy: -33.336928 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.067 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -90.402604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.429315 (E_RNA) where: Base-Base interactions energy: -59.787 where: short stacking energy: -23.170 Base-Backbone interact. energy: -0.017 local terms energy: -30.625930 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -0.229 tors. eta vs tors. theta energy: -4.786 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -90.086265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.086265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147588 (E_RNA) where: Base-Base interactions energy: -61.452 where: short stacking energy: -25.750 Base-Backbone interact. energy: 0.539 local terms energy: -29.234116 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.005 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -5.586 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -87.061399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.061399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.210648 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -25.783 Base-Backbone interact. energy: -0.609 local terms energy: -29.618666 where: bonds (distance) C4'-P energy: -4.089 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -112.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.832795 (E_RNA) where: Base-Base interactions energy: -76.302 where: short stacking energy: -32.967 Base-Backbone interact. energy: -0.020 local terms energy: -36.510457 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -2.779 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -107.456641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456641 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.086 local terms energy: -37.151918 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -8.872 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: 80 Temperature: 1.000000 Total energy: -106.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.826240 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -29.557 Base-Backbone interact. energy: -1.091 local terms energy: -35.726968 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.050000 Total energy: -110.073945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.073945 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.001 local terms energy: -39.209248 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.100000 Total energy: -102.914393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.914393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.931593 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.539 local terms energy: -35.349217 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -7.339 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -99.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527684 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.064 local terms energy: -30.275205 where: bonds (distance) C4'-P energy: -6.260 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -101.388247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.417980 (E_RNA) where: Base-Base interactions energy: -68.886 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.766 local terms energy: -31.766378 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -3.490 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -91.559062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.586917 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.029 local terms energy: -26.989735 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -6.395 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: -3.453 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -87.340124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.358981 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -19.865 Base-Backbone interact. energy: -0.023 local terms energy: -27.891757 where: bonds (distance) C4'-P energy: -5.306 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -1.724 tors. eta vs tors. theta energy: -4.594 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -87.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.253719 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -20.204 Base-Backbone interact. energy: -0.132 local terms energy: -33.691685 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -5.088 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -109.500668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.500668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.536126 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -29.814 Base-Backbone interact. energy: -1.029 local terms energy: -34.815230 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -105.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.162429 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.792 local terms energy: -36.891066 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -6.808 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -108.338527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.338527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.349322 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -33.186 Base-Backbone interact. energy: -0.108 local terms energy: -37.274383 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -9.021 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -101.967948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.986565 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -26.607 Base-Backbone interact. energy: -1.311 local terms energy: -33.972721 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -104.147254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.147254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326227 (E_RNA) where: Base-Base interactions energy: -67.509 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.401 local terms energy: -36.415867 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.835 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -98.182010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.182010 (E_RNA) where: Base-Base interactions energy: -66.336 where: short stacking energy: -27.902 Base-Backbone interact. energy: -1.073 local terms energy: -30.772798 where: bonds (distance) C4'-P energy: -4.818 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: -0.000 (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: 81 Temperature: 1.200000 Total energy: -97.242646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.242646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.348752 (E_RNA) where: Base-Base interactions energy: -67.186 where: short stacking energy: -28.706 Base-Backbone interact. energy: -0.189 local terms energy: -29.974357 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -4.954 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -99.233927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254770 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.029 local terms energy: -34.207830 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -6.680 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -88.941492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.024363 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.552 local terms energy: -26.135413 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -94.655024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.670948 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.001 local terms energy: -32.693100 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -107.954546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.954546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.954546 (E_RNA) where: Base-Base interactions energy: -69.038 where: short stacking energy: -28.313 Base-Backbone interact. energy: -2.137 local terms energy: -36.779265 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -6.899 flat angles C4'-P-C4' energy: -5.580 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -9.786 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -106.111253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.111253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.152960 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.677 local terms energy: -32.522689 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -106.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.514625 (E_RNA) where: Base-Base interactions energy: -67.699 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.442 local terms energy: -38.374194 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -101.127828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157167 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.000 local terms energy: -32.239320 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -6.857 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: 82 Temperature: 1.100000 Total energy: -102.394796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.394796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.479294 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.002 local terms energy: -34.962805 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -104.046820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.046820 (E_RNA) where: Base-Base interactions energy: -69.078 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.104 local terms energy: -34.865376 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.200000 Total energy: -99.456969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.456969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.476260 (E_RNA) where: Base-Base interactions energy: -64.300 where: short stacking energy: -25.773 Base-Backbone interact. energy: 0.703 local terms energy: -35.878793 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -88.177933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.266123 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -20.344 Base-Backbone interact. energy: -0.097 local terms energy: -29.895756 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -6.354 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.804412 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.063 local terms energy: -24.470006 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -2.577 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: -7.205 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -89.451928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.555404 (E_RNA) where: Base-Base interactions energy: -58.427 where: short stacking energy: -22.141 Base-Backbone interact. energy: -0.865 local terms energy: -30.263299 where: bonds (distance) C4'-P energy: -4.433 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -6.480 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -110.740771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.740771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.741120 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.541 local terms energy: -38.573424 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 0.950000 Total energy: -102.854633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.905305 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.778 local terms energy: -30.759453 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -4.906 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -104.089469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.092677 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.244 local terms energy: -30.157284 where: bonds (distance) C4'-P energy: -4.996 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -5.094 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -8.510 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -104.778304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.778304 (E_RNA) where: Base-Base interactions energy: -68.104 where: short stacking energy: -28.966 Base-Backbone interact. energy: -1.519 local terms energy: -35.155103 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 1.100000 Total energy: -97.499276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.499276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.538973 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.125 local terms energy: -33.047514 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -99.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.543294 (E_RNA) where: Base-Base interactions energy: -64.126 where: short stacking energy: -26.856 Base-Backbone interact. energy: -1.703 local terms energy: -33.714149 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -94.633979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.633979 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -22.116 Base-Backbone interact. energy: -0.533 local terms energy: -34.109305 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 1.250000 Total energy: -99.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.319864 (E_RNA) where: Base-Base interactions energy: -69.479 where: short stacking energy: -34.528 Base-Backbone interact. energy: -0.000 local terms energy: -29.840732 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -5.759 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -89.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.459572 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -19.796 Base-Backbone interact. energy: -0.091 local terms energy: -29.629032 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -92.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.060446 (E_RNA) where: Base-Base interactions energy: -55.490 where: short stacking energy: -22.212 Base-Backbone interact. energy: -1.882 local terms energy: -34.688592 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -105.632809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.632809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672276 (E_RNA) where: Base-Base interactions energy: -67.095 where: short stacking energy: -28.455 Base-Backbone interact. energy: -2.099 local terms energy: -36.478480 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -6.694 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -104.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142350 (E_RNA) where: Base-Base interactions energy: -65.479 where: short stacking energy: -26.292 Base-Backbone interact. energy: -0.092 local terms energy: -38.571020 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -103.825903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.825903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.841553 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -26.102 Base-Backbone interact. energy: -0.643 local terms energy: -37.843009 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -104.748874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.748874 (E_RNA) where: Base-Base interactions energy: -70.222 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.095 local terms energy: -34.431397 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -103.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829406 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.000 local terms energy: -37.474785 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -101.810668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.810668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.900676 (E_RNA) where: Base-Base interactions energy: -63.426 where: short stacking energy: -28.965 Base-Backbone interact. energy: -1.234 local terms energy: -37.239933 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -95.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400362 (E_RNA) where: Base-Base interactions energy: -62.320 where: short stacking energy: -26.404 Base-Backbone interact. energy: -1.168 local terms energy: -31.912826 where: bonds (distance) C4'-P energy: -6.593 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.167 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -9.284 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -88.520828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.618825 (E_RNA) where: Base-Base interactions energy: -58.481 where: short stacking energy: -14.900 Base-Backbone interact. energy: -0.091 local terms energy: -30.046532 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -95.725867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.725867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.769850 (E_RNA) where: Base-Base interactions energy: -67.983 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.084 local terms energy: -27.702702 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -4.821 flat angles C4'-P-C4' energy: -4.590 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.942868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.942868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030780 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -22.472 Base-Backbone interact. energy: -0.303 local terms energy: -28.373168 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.558 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -3.536 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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -107.279157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329801 (E_RNA) where: Base-Base interactions energy: -70.398 where: short stacking energy: -29.618 Base-Backbone interact. energy: -1.873 local terms energy: -35.059581 where: bonds (distance) C4'-P energy: -8.250 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -106.278360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.278360 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -27.280 Base-Backbone interact. energy: -0.438 local terms energy: -36.931005 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.000000 Total energy: -104.223094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.223094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.435328 (E_RNA) where: Base-Base interactions energy: -68.708 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.305 local terms energy: -35.422214 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.376 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -105.509165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631126 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -27.389 Base-Backbone interact. energy: -1.641 local terms energy: -35.021166 where: bonds (distance) C4'-P energy: -4.052 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -7.355 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -107.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.740237 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -28.579 Base-Backbone interact. energy: -1.256 local terms energy: -36.755336 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -102.935027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021738 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -29.812 Base-Backbone interact. energy: -1.332 local terms energy: -29.881791 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -6.978 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.183061 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -27.582 Base-Backbone interact. energy: -1.361 local terms energy: -31.932383 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.802 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -100.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.605615 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.001 local terms energy: -34.107788 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.300000 Total energy: -95.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.474536 (E_RNA) where: Base-Base interactions energy: -61.448 where: short stacking energy: -26.798 Base-Backbone interact. energy: 0.299 local terms energy: -34.325220 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -86.951947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.951947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.174749 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -22.790 Base-Backbone interact. energy: -0.331 local terms energy: -25.566021 where: bonds (distance) C4'-P energy: -3.617 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -108.223845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.249462 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -26.829 Base-Backbone interact. energy: -0.185 local terms energy: -36.892228 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.828962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.828962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.844942 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.000 local terms energy: -36.931845 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -105.945939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.020838 (E_RNA) where: Base-Base interactions energy: -69.205 where: short stacking energy: -29.322 Base-Backbone interact. energy: -1.265 local terms energy: -35.550981 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -6.445 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -105.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739071 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -28.788 Base-Backbone interact. energy: -1.163 local terms energy: -33.483663 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -7.427 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: 86 Temperature: 1.100000 Total energy: -101.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.742679 (E_RNA) where: Base-Base interactions energy: -66.542 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.151 local terms energy: -35.049868 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -103.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.099813 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -29.633 Base-Backbone interact. energy: -1.579 local terms energy: -32.563862 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -6.868 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -92.910187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.933470 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -21.338 Base-Backbone interact. energy: -0.352 local terms energy: -33.057977 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -5.628 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -91.716790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.716790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.989219 (E_RNA) where: Base-Base interactions energy: -60.225 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.022 local terms energy: -31.742232 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.029 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -91.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.377450 (E_RNA) where: Base-Base interactions energy: -61.526 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.009 local terms energy: -29.842608 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.116 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -5.884 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -92.998731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.058314 (E_RNA) where: Base-Base interactions energy: -61.513 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.316 local terms energy: -31.229668 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -107.038290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.038290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041943 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.096 local terms energy: -37.103141 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -106.551119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.551119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.564146 (E_RNA) where: Base-Base interactions energy: -70.439 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.948 local terms energy: -35.176682 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -103.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612253 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.468 local terms energy: -33.340674 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -101.505971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.505971 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -25.494 Base-Backbone interact. energy: -1.274 local terms energy: -36.636417 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -6.151 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -102.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.848116 (E_RNA) where: Base-Base interactions energy: -66.329 where: short stacking energy: -25.025 Base-Backbone interact. energy: -1.231 local terms energy: -35.287384 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -91.464706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.464706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.124968 (E_RNA) where: Base-Base interactions energy: -65.752 where: short stacking energy: -21.043 Base-Backbone interact. energy: -0.663 local terms energy: -25.709771 where: bonds (distance) C4'-P energy: -3.746 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.477 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -90.367675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379483 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.044 local terms energy: -29.907058 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -0.178 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -95.425256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.637847 (E_RNA) where: Base-Base interactions energy: -59.485 where: short stacking energy: -20.429 Base-Backbone interact. energy: -0.376 local terms energy: -35.777027 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -86.138611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.138611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.182444 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.561 local terms energy: -27.926649 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -4.379 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -84.139855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.139855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.255974 (E_RNA) where: Base-Base interactions energy: -55.123 where: short stacking energy: -17.710 Base-Backbone interact. energy: -0.262 local terms energy: -28.870995 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -111.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.601426 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.876 local terms energy: -36.668251 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.915 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 0.950000 Total energy: -108.506866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.506866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.519844 (E_RNA) where: Base-Base interactions energy: -69.619 where: short stacking energy: -29.122 Base-Backbone interact. energy: -1.537 local terms energy: -37.363932 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -108.187935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.187935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.203165 (E_RNA) where: Base-Base interactions energy: -72.940 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.615 local terms energy: -34.648790 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -7.697 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -102.459572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.459572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.459572 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -26.806 Base-Backbone interact. energy: -0.786 local terms energy: -35.180133 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -104.390107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.390107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.390107 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.002 local terms energy: -34.133549 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.202 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -3.309 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -99.383610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.418580 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.070 local terms energy: -32.338683 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -6.808 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -98.219534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.219534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.383601 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -28.141 Base-Backbone interact. energy: -1.605 local terms energy: -29.517953 where: bonds (distance) C4'-P energy: -4.685 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -4.857 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -7.458 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: 88 Temperature: 1.250000 Total energy: -94.767309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.767309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.834039 (E_RNA) where: Base-Base interactions energy: -60.613 where: short stacking energy: -21.101 Base-Backbone interact. energy: -0.021 local terms energy: -34.199396 where: bonds (distance) C4'-P energy: -6.014 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -102.682575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.714696 (E_RNA) where: Base-Base interactions energy: -67.174 where: short stacking energy: -26.441 Base-Backbone interact. energy: -0.030 local terms energy: -35.510587 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -91.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.196285 (E_RNA) where: Base-Base interactions energy: -57.657 where: short stacking energy: -19.515 Base-Backbone interact. energy: -1.042 local terms energy: -32.497201 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -107.602491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.602491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.646801 (E_RNA) where: Base-Base interactions energy: -70.780 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.462 local terms energy: -36.404252 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -108.025732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.025732 (E_RNA) where: Base-Base interactions energy: -72.805 where: short stacking energy: -29.657 Base-Backbone interact. energy: -1.418 local terms energy: -33.802462 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.000000 Total energy: -104.160412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.160412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196628 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -25.969 Base-Backbone interact. energy: -1.145 local terms energy: -34.395399 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -101.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.160166 (E_RNA) where: Base-Base interactions energy: -68.284 where: short stacking energy: -23.669 Base-Backbone interact. energy: -0.986 local terms energy: -31.890197 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -4.412 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.100000 Total energy: -102.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.758776 (E_RNA) where: Base-Base interactions energy: -65.975 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.005 local terms energy: -36.779124 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -95.665931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.665931 (E_RNA) where: Base-Base interactions energy: -66.069 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.783 local terms energy: -28.814169 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: -0.000 (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: 89 Temperature: 1.200000 Total energy: -98.083011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.083011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.083011 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.006 local terms energy: -30.726177 where: bonds (distance) C4'-P energy: -3.791 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.250000 Total energy: -94.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.389986 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -25.637 Base-Backbone interact. energy: -0.069 local terms energy: -30.232259 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.575 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -89.943100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147228 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -19.140 Base-Backbone interact. energy: -1.260 local terms energy: -31.896439 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -5.318 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -88.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.480592 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -20.999 Base-Backbone interact. energy: -0.975 local terms energy: -27.541139 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -3.480 flat angles P-C4'-P energy: -1.996 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -109.090007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.090007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118742 (E_RNA) where: Base-Base interactions energy: -70.543 where: short stacking energy: -27.975 Base-Backbone interact. energy: -1.442 local terms energy: -37.133178 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -108.280111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280111 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.360 local terms energy: -35.735938 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -7.436 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -99.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.490254 (E_RNA) where: Base-Base interactions energy: -64.178 where: short stacking energy: -24.405 Base-Backbone interact. energy: -1.052 local terms energy: -34.260394 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -98.496897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.496897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.498656 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -27.297 Base-Backbone interact. energy: -1.046 local terms energy: -32.190133 where: bonds (distance) C4'-P energy: -4.160 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.767 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -100.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.653166 (E_RNA) where: Base-Base interactions energy: -66.880 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.502 local terms energy: -33.270730 where: bonds (distance) C4'-P energy: -4.637 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -101.572207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.572207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583909 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.416 local terms energy: -28.873302 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -5.650 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -2.470 tors. eta vs tors. theta energy: -7.186 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -99.705796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.729521 (E_RNA) where: Base-Base interactions energy: -65.297 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.680 local terms energy: -33.752772 where: bonds (distance) C4'-P energy: -5.418 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -8.523 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -92.550394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634398 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.054 local terms energy: -27.189181 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -86.696507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.696507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.886387 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.886 local terms energy: -35.481596 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -5.597 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -7.437 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -87.782376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.782376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.867058 (E_RNA) where: Base-Base interactions energy: -61.382 where: short stacking energy: -22.745 Base-Backbone interact. energy: -0.012 local terms energy: -26.473291 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.314 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -107.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264274 (E_RNA) where: Base-Base interactions energy: -72.872 where: short stacking energy: -28.422 Base-Backbone interact. energy: -1.521 local terms energy: -32.871583 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -6.802 flat angles C4'-P-C4' energy: -5.530 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -104.538969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.538969 (E_RNA) where: Base-Base interactions energy: -65.890 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.005 local terms energy: -38.643623 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -103.590126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.597446 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.945 local terms energy: -33.030545 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -5.700 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -7.040 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -108.821241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.821241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.821241 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -30.714 Base-Backbone interact. energy: -1.310 local terms energy: -36.996729 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: -0.000 (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: 91 Temperature: 1.100000 Total energy: -102.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.096311 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.873 local terms energy: -35.243163 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -99.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428821 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -25.053 Base-Backbone interact. energy: 0.152 local terms energy: -33.572638 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -102.358821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.358821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.408936 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -29.101 Base-Backbone interact. energy: -0.000 local terms energy: -33.891462 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -98.150795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.304691 (E_RNA) where: Base-Base interactions energy: -65.078 where: short stacking energy: -25.531 Base-Backbone interact. energy: -1.448 local terms energy: -31.778377 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.573807 (E_RNA) where: Base-Base interactions energy: -61.514 where: short stacking energy: -28.946 Base-Backbone interact. energy: -0.499 local terms energy: -33.560580 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -86.188202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.188202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.221142 (E_RNA) where: Base-Base interactions energy: -60.069 where: short stacking energy: -23.205 Base-Backbone interact. energy: -0.672 local terms energy: -25.479895 where: bonds (distance) C4'-P energy: -4.542 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -4.592 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -106.578659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.667251 (E_RNA) where: Base-Base interactions energy: -66.979 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.048 local terms energy: -39.640421 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -108.851708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.851708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.853302 (E_RNA) where: Base-Base interactions energy: -73.156 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.083 local terms energy: -35.614359 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.857 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -3.080 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -101.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.610816 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.007 local terms energy: -35.541327 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -8.223 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: 92 Temperature: 1.050000 Total energy: -102.677371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.677371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828050 (E_RNA) where: Base-Base interactions energy: -70.007 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.162 local terms energy: -32.658817 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -100.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867023 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -26.698 Base-Backbone interact. energy: -1.068 local terms energy: -32.323791 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -6.016 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -97.091926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091926 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.431 local terms energy: -28.949772 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -96.944338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.944338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.944338 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -24.394 Base-Backbone interact. energy: -0.074 local terms energy: -32.504042 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -1.649 tors. eta vs tors. theta energy: -8.290 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -95.235589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370110 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.021 local terms energy: -34.776198 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -93.199456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.297121 (E_RNA) where: Base-Base interactions energy: -60.187 where: short stacking energy: -24.380 Base-Backbone interact. energy: -0.030 local terms energy: -33.079939 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -86.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.594573 (E_RNA) where: Base-Base interactions energy: -58.568 where: short stacking energy: -22.746 Base-Backbone interact. energy: 0.084 local terms energy: -28.111018 where: bonds (distance) C4'-P energy: -2.182 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.262273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322033 (E_RNA) where: Base-Base interactions energy: -71.774 where: short stacking energy: -29.040 Base-Backbone interact. energy: -1.789 local terms energy: -34.759275 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -105.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.103448 (E_RNA) where: Base-Base interactions energy: -73.281 where: short stacking energy: -30.663 Base-Backbone interact. energy: -0.004 local terms energy: -31.818500 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.425 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -106.024866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.024866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025848 (E_RNA) where: Base-Base interactions energy: -70.425 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.012 local terms energy: -35.588142 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -8.438 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -105.430870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.430870 (E_RNA) where: Base-Base interactions energy: -69.511 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.084 local terms energy: -35.835962 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -100.638741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.673537 (E_RNA) where: Base-Base interactions energy: -63.201 where: short stacking energy: -27.266 Base-Backbone interact. energy: -1.277 local terms energy: -36.195295 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -99.648243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692724 (E_RNA) where: Base-Base interactions energy: -67.249 where: short stacking energy: -27.524 Base-Backbone interact. energy: -1.036 local terms energy: -31.407745 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -4.836 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -7.905 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: 93 Temperature: 1.200000 Total energy: -102.606718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.607176 (E_RNA) where: Base-Base interactions energy: -66.285 where: short stacking energy: -29.443 Base-Backbone interact. energy: -1.398 local terms energy: -34.923970 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -7.359 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -89.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.876393 (E_RNA) where: Base-Base interactions energy: -61.962 where: short stacking energy: -23.081 Base-Backbone interact. energy: 1.146 local terms energy: -29.060154 where: bonds (distance) C4'-P energy: -5.846 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -89.420348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.420348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.420348 (E_RNA) where: Base-Base interactions energy: -59.895 where: short stacking energy: -27.018 Base-Backbone interact. energy: -0.000 local terms energy: -29.524689 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.924 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -90.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.045194 (E_RNA) where: Base-Base interactions energy: -64.211 where: short stacking energy: -25.251 Base-Backbone interact. energy: -0.477 local terms energy: -26.357592 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -4.681 flat angles P-C4'-P energy: -0.975 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -109.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157475 (E_RNA) where: Base-Base interactions energy: -72.243 where: short stacking energy: -28.105 Base-Backbone interact. energy: -1.536 local terms energy: -35.378494 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: -0.000 (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: 94 Temperature: 0.950000 Total energy: -105.419722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.583386 (E_RNA) where: Base-Base interactions energy: -68.406 where: short stacking energy: -26.828 Base-Backbone interact. energy: -1.237 local terms energy: -35.941315 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -101.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.694504 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -27.239 Base-Backbone interact. energy: -2.102 local terms energy: -33.213385 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -105.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.122019 (E_RNA) where: Base-Base interactions energy: -71.101 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.498 local terms energy: -33.523108 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.858 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -102.066425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.066425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.096624 (E_RNA) where: Base-Base interactions energy: -68.572 where: short stacking energy: -26.037 Base-Backbone interact. energy: -0.384 local terms energy: -33.141402 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -5.685 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -103.804931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.827269 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.359 local terms energy: -39.339485 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -9.793 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -103.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.551631 (E_RNA) where: Base-Base interactions energy: -73.294 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.002 local terms energy: -30.256241 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -101.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.330382 (E_RNA) where: Base-Base interactions energy: -66.225 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.325 local terms energy: -34.780309 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -92.813651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.920311 (E_RNA) where: Base-Base interactions energy: -59.260 where: short stacking energy: -26.934 Base-Backbone interact. energy: -1.795 local terms energy: -31.864575 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -86.674154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.674154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692192 (E_RNA) where: Base-Base interactions energy: -59.821 where: short stacking energy: -20.835 Base-Backbone interact. energy: 0.295 local terms energy: -27.166131 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.073467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.279381 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -31.517 Base-Backbone interact. energy: -0.033 local terms energy: -36.465232 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.845 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.273056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.273056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.273056 (E_RNA) where: Base-Base interactions energy: -69.986 where: short stacking energy: -29.087 Base-Backbone interact. energy: -1.019 local terms energy: -36.267258 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.000000 Total energy: -107.061797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.221348 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -27.541 Base-Backbone interact. energy: -1.593 local terms energy: -35.055349 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -104.899742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043384 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -29.153 Base-Backbone interact. energy: -1.453 local terms energy: -35.112983 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -101.704720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.704720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759690 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -30.675 Base-Backbone interact. energy: -1.613 local terms energy: -35.933584 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -96.863447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.863447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.904451 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.006 local terms energy: -34.551365 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -99.861595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861595 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -29.615 Base-Backbone interact. energy: -0.002 local terms energy: -36.761441 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.252679 (E_RNA) where: Base-Base interactions energy: -59.048 where: short stacking energy: -19.580 Base-Backbone interact. energy: -0.460 local terms energy: -36.744176 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -6.226 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -97.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.292197 (E_RNA) where: Base-Base interactions energy: -69.362 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.362 local terms energy: -27.568206 where: bonds (distance) C4'-P energy: -4.664 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -3.518 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -83.282678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.468896 (E_RNA) where: Base-Base interactions energy: -53.992 where: short stacking energy: -19.948 Base-Backbone interact. energy: 1.642 local terms energy: -31.118402 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -103.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.655641 (E_RNA) where: Base-Base interactions energy: -66.604 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.073 local terms energy: -36.978642 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 0.950000 Total energy: -108.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498104 (E_RNA) where: Base-Base interactions energy: -70.656 where: short stacking energy: -29.121 Base-Backbone interact. energy: -2.251 local terms energy: -35.591464 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: -0.000 (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: 96 Temperature: 1.000000 Total energy: -101.349746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.349746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.609102 (E_RNA) where: Base-Base interactions energy: -66.715 where: short stacking energy: -27.742 Base-Backbone interact. energy: -1.065 local terms energy: -33.828938 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -105.319469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.319469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351635 (E_RNA) where: Base-Base interactions energy: -73.117 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.711 local terms energy: -31.524426 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -5.193 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -106.974242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974371 (E_RNA) where: Base-Base interactions energy: -70.431 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.317 local terms energy: -36.226500 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -5.873 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.150000 Total energy: -104.943051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.956061 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.616 local terms energy: -31.822326 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -5.333 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -98.860551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.860551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860551 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -25.112 Base-Backbone interact. energy: -1.051 local terms energy: -28.720318 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -4.851 flat angles P-C4'-P energy: -1.964 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.250000 Total energy: -102.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.100688 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.030 local terms energy: -31.439611 where: bonds (distance) C4'-P energy: -4.222 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.766 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -89.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.284646 (E_RNA) where: Base-Base interactions energy: -58.904 where: short stacking energy: -26.772 Base-Backbone interact. energy: -0.422 local terms energy: -29.957845 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -4.276 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -95.397216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.397216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.397216 (E_RNA) where: Base-Base interactions energy: -59.996 where: short stacking energy: -23.394 Base-Backbone interact. energy: -1.011 local terms energy: -34.391098 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: -0.000 (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: 97 Temperature: 0.900000 Total energy: -107.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.016882 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -30.069 Base-Backbone interact. energy: -0.895 local terms energy: -34.781619 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -6.280 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -105.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873275 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -25.119 Base-Backbone interact. energy: -2.110 local terms energy: -36.830575 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -7.897 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -104.729200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.729200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.790684 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.016 local terms energy: -36.702769 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -104.703118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.703118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.001223 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.008 local terms energy: -37.176712 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -99.854363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.854363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931828 (E_RNA) where: Base-Base interactions energy: -66.342 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.754 local terms energy: -32.835167 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.526619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.777748 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -26.586 Base-Backbone interact. energy: -2.092 local terms energy: -33.623813 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.009 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -95.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.410631 (E_RNA) where: Base-Base interactions energy: -66.330 where: short stacking energy: -25.398 Base-Backbone interact. energy: -0.638 local terms energy: -28.442986 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -4.901 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -62.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.234645 (E_RNA) where: Base-Base interactions energy: -38.192 where: short stacking energy: -15.531 Base-Backbone interact. energy: -0.101 local terms energy: -27.941568 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -5.557 flat angles C4'-P-C4' energy: -4.672 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -91.155550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.155550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.257211 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.024 local terms energy: -26.747584 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -1.034 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -86.243095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.243095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.395070 (E_RNA) where: Base-Base interactions energy: -55.290 where: short stacking energy: -22.756 Base-Backbone interact. energy: 0.054 local terms energy: -31.159371 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -106.164656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.164656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.204352 (E_RNA) where: Base-Base interactions energy: -68.723 where: short stacking energy: -27.904 Base-Backbone interact. energy: -1.134 local terms energy: -36.347484 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -7.433 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: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -103.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.732700 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.404 local terms energy: -33.883928 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -106.364663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.454377 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.675 local terms energy: -38.060461 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -99.455242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.564406 (E_RNA) where: Base-Base interactions energy: -63.469 where: short stacking energy: -19.889 Base-Backbone interact. energy: -0.004 local terms energy: -36.091174 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -103.256195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280781 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -27.247 Base-Backbone interact. energy: -0.708 local terms energy: -34.312337 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -102.582209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.597590 (E_RNA) where: Base-Base interactions energy: -68.816 where: short stacking energy: -26.494 Base-Backbone interact. energy: -1.536 local terms energy: -32.245272 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -6.797 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -101.702456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.702456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.765329 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.517 local terms energy: -34.475694 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -94.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.624876 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -26.785 Base-Backbone interact. energy: -2.116 local terms energy: -25.973062 where: bonds (distance) C4'-P energy: -5.717 bonds (distance) P-C4' energy: -0.849 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -96.416894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.416894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.492545 (E_RNA) where: Base-Base interactions energy: -65.293 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.116 local terms energy: -31.083991 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -93.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.297022 (E_RNA) where: Base-Base interactions energy: -59.381 where: short stacking energy: -22.476 Base-Backbone interact. energy: -0.102 local terms energy: -33.814222 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -110.898623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.898623 (E_RNA) where: Base-Base interactions energy: -72.406 where: short stacking energy: -32.497 Base-Backbone interact. energy: -0.756 local terms energy: -37.736891 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -104.734101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.734101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.747160 (E_RNA) where: Base-Base interactions energy: -67.389 where: short stacking energy: -26.566 Base-Backbone interact. energy: -0.276 local terms energy: -37.082284 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -97.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.952103 (E_RNA) where: Base-Base interactions energy: -66.112 where: short stacking energy: -28.164 Base-Backbone interact. energy: -0.013 local terms energy: -31.827541 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -5.847 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -102.769524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.779274 (E_RNA) where: Base-Base interactions energy: -68.167 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.065 local terms energy: -34.547590 where: bonds (distance) C4'-P energy: -7.236 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -7.562 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -105.808098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.852521 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -30.249 Base-Backbone interact. energy: -0.518 local terms energy: -33.965642 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -103.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.495938 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.933 local terms energy: -33.376929 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -5.496 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -98.285307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.285307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.285307 (E_RNA) where: Base-Base interactions energy: -66.193 where: short stacking energy: -29.487 Base-Backbone interact. energy: -1.364 local terms energy: -30.728583 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -4.708 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -8.788 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -101.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.018747 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.830 local terms energy: -34.398880 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -4.455 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -98.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.554778 (E_RNA) where: Base-Base interactions energy: -62.714 where: short stacking energy: -23.894 Base-Backbone interact. energy: 0.582 local terms energy: -36.423348 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -73.327392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.327392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.954021 (E_RNA) where: Base-Base interactions energy: -47.466 where: short stacking energy: -21.518 Base-Backbone interact. energy: -0.040 local terms energy: -28.448183 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -109.487557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.487557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.506068 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.364 local terms energy: -37.498076 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -108.535547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535547 (E_RNA) where: Base-Base interactions energy: -73.352 where: short stacking energy: -29.637 Base-Backbone interact. energy: -0.004 local terms energy: -35.179755 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -2.321 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -106.109634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109634 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.258 local terms energy: -34.981095 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -102.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908253 (E_RNA) where: Base-Base interactions energy: -73.454 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.008 local terms energy: -29.446001 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -5.814 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -102.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.218376 (E_RNA) where: Base-Base interactions energy: -69.341 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.271 local terms energy: -32.605924 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -101.940474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.945214 (E_RNA) where: Base-Base interactions energy: -64.587 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.654 local terms energy: -36.704320 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -95.902979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.902979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.979642 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -26.622 Base-Backbone interact. energy: 0.061 local terms energy: -33.181376 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -96.858542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.858542 (E_RNA) where: Base-Base interactions energy: -66.218 where: short stacking energy: -27.671 Base-Backbone interact. energy: -1.178 local terms energy: -29.463137 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -3.585 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.300000 Total energy: -97.262262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.262262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.267207 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -22.404 Base-Backbone interact. energy: -0.654 local terms energy: -35.026260 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -93.961045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.961045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.976240 (E_RNA) where: Base-Base interactions energy: -61.395 where: short stacking energy: -21.703 Base-Backbone interact. energy: -0.000 local terms energy: -32.581253 where: bonds (distance) C4'-P energy: -5.302 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -111.251252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.251252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.251252 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -28.626 Base-Backbone interact. energy: -1.260 local terms energy: -39.313233 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 0.950000 Total energy: -103.879260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.879260 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.001 local terms energy: -31.554522 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -1.952 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -96.558590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.558590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736804 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.379 local terms energy: -31.018812 where: bonds (distance) C4'-P energy: -5.692 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -104.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.574768 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -28.274 Base-Backbone interact. energy: -1.256 local terms energy: -36.296668 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -104.025640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025640 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -25.177 Base-Backbone interact. energy: -1.669 local terms energy: -33.598720 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.150000 Total energy: -99.612804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650874 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -23.815 Base-Backbone interact. energy: -0.627 local terms energy: -34.266134 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.431 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -7.155 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -95.919598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.919598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.973154 (E_RNA) where: Base-Base interactions energy: -64.301 where: short stacking energy: -26.153 Base-Backbone interact. energy: 0.066 local terms energy: -31.738774 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.892 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -91.899530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.899530 (E_RNA) where: Base-Base interactions energy: -59.470 where: short stacking energy: -19.003 Base-Backbone interact. energy: -0.277 local terms energy: -32.152480 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: -0.000 (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: -91.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918502 (E_RNA) where: Base-Base interactions energy: -55.408 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.003 local terms energy: -36.507583 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -6.171 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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -95.496966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.496966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795903 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.000 local terms energy: -34.757023 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1270165 moves confirmed later: 1415181 all moves confirmed: 2685346 percent of confirmed moves: 1.678341 current total energy: -90.852571 recalc. total energy: -90.852571 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1246309 moves confirmed later: 1383178 all moves confirmed: 2629487 percent of confirmed moves: 1.643429 current total energy: -86.773232 recalc. total energy: -86.773232 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1370367 moves confirmed later: 1538183 all moves confirmed: 2908550 percent of confirmed moves: 1.817844 current total energy: -81.246336 recalc. total energy: -81.246336 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1301569 moves confirmed later: 1464619 all moves confirmed: 2766188 percent of confirmed moves: 1.728868 current total energy: -63.942722 recalc. total energy: -63.942722 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1377033 moves confirmed later: 1553683 all moves confirmed: 2930716 percent of confirmed moves: 1.831697 current total energy: -78.494090 recalc. total energy: -78.494090 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1376056 moves confirmed later: 1551153 all moves confirmed: 2927209 percent of confirmed moves: 1.829506 current total energy: -75.204144 recalc. total energy: -75.204144 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1325720 moves confirmed later: 1487794 all moves confirmed: 2813514 percent of confirmed moves: 1.758446 current total energy: -73.640903 recalc. total energy: -73.640903 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1311479 moves confirmed later: 1475606 all moves confirmed: 2787085 percent of confirmed moves: 1.741928 current total energy: -59.138819 recalc. total energy: -59.138819 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1283876 moves confirmed later: 1435474 all moves confirmed: 2719350 percent of confirmed moves: 1.699594 current total energy: -60.987376 recalc. total energy: -60.987376 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1392984 moves confirmed later: 1581904 all moves confirmed: 2974888 percent of confirmed moves: 1.859305 current total energy: -60.560427 recalc. total energy: -60.560427 out arg RESULTS//1/Tetraloop_10_steps-4f518530_01 Time of doing 1600000 iterations: 225.994 seconds