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-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.061 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.222 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.383 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.544 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.706 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 1.867 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 2.028 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 2.189 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-12451b12/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 = 2.350 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: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_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: 1.061111 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_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: 1.222222 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_DIST_RNA) chem. 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: 1.383333 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_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: 1.544444 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.705556 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.866667 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 2.027778 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_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: 2.188889 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_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: 2.350000 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 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: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -83.152678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.152678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.752381 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.080 local terms energy: -31.860823 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 3.600 (S_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: 1.061111 Total energy: -83.590774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.939187 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.097 local terms energy: -27.587179 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -2.106 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.222222 Total energy: -89.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261978 (E_RNA) where: Base-Base interactions energy: -66.172 where: short stacking energy: -27.557 Base-Backbone interact. energy: -0.732 local terms energy: -23.358177 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -3.514 flat angles C4'-P-C4' energy: -5.283 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.383333 Total energy: -78.137607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.137607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.594429 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.003 local terms energy: -32.413915 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -4.361 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.544444 Total energy: -54.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.038641 (E_RNA) where: Base-Base interactions energy: -33.835 where: short stacking energy: -11.892 Base-Backbone interact. energy: -0.007 local terms energy: -21.196379 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -0.667 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.705556 Total energy: -41.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.868713 (E_RNA) where: Base-Base interactions energy: -24.676 where: short stacking energy: -12.870 Base-Backbone interact. energy: -0.386 local terms energy: -18.806636 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -5.983 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 2.658 (S_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: 1.866667 Total energy: -31.951083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.951083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.892937 (E_RNA) where: Base-Base interactions energy: -15.671 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.135 local terms energy: -20.086967 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.549 flat angles P-C4'-P energy: 1.293 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 3.942 (S_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: 2.027778 Total energy: -32.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.790307 (E_RNA) where: Base-Base interactions energy: -21.750 where: short stacking energy: -12.293 Base-Backbone interact. energy: -0.129 local terms energy: -16.912191 where: bonds (distance) C4'-P energy: -2.831 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.573 flat angles P-C4'-P energy: -1.323 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 5.897 (S_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: 2.188889 Total energy: -25.458346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.458346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.519915 (E_RNA) where: Base-Base interactions energy: -14.526 where: short stacking energy: -2.075 Base-Backbone interact. energy: 1.381 local terms energy: -16.374597 where: bonds (distance) C4'-P energy: 0.920 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 2.350000 Total energy: -19.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.679893 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -9.003 Base-Backbone interact. energy: -0.093 local terms energy: -10.444191 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -2.366 flat angles C4'-P-C4' energy: -0.125 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -83.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.408435 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.074 local terms energy: -29.590078 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -5.564 flat angles C4'-P-C4' energy: -5.940 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 1.061111 Total energy: -112.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121087 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.005 local terms energy: -34.145498 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.222222 Total energy: -117.300896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.317886 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.704 local terms energy: -31.195465 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -4.465 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -9.547 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: 3 Temperature: 1.383333 Total energy: -101.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185702 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -23.662 Base-Backbone interact. energy: -1.318 local terms energy: -34.152538 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.544444 Total energy: -94.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275300 (E_RNA) where: Base-Base interactions energy: -66.438 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.000 local terms energy: -27.837432 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -3.928 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: 3 Temperature: 1.705556 Total energy: -37.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.728755 (E_RNA) where: Base-Base interactions energy: -19.402 where: short stacking energy: -10.481 Base-Backbone interact. energy: -0.284 local terms energy: -25.043292 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -3.842 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 6.968 (S_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: 1.866667 Total energy: -34.423042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.423042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.492109 (E_RNA) where: Base-Base interactions energy: -18.611 where: short stacking energy: -5.961 Base-Backbone interact. energy: -0.293 local terms energy: -17.587314 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 2.027778 Total energy: -33.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.877362 (E_RNA) where: Base-Base interactions energy: -14.310 where: short stacking energy: -9.147 Base-Backbone interact. energy: -1.065 local terms energy: -20.502564 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -2.475 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 2.188889 Total energy: -24.952009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.952009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.521230 (E_RNA) where: Base-Base interactions energy: -15.626 where: short stacking energy: -9.428 Base-Backbone interact. energy: -0.956 local terms energy: -14.939284 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -4.942 flat angles P-C4'-P energy: 3.640 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 2.350000 Total energy: -24.668566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.668566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.687090 (E_RNA) where: Base-Base interactions energy: -14.759 where: short stacking energy: -7.614 Base-Backbone interact. energy: -0.109 local terms energy: -15.818767 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -4.597 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 6.019 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -122.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.574585 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -34.564 Base-Backbone interact. energy: -1.147 local terms energy: -37.071293 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.682 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: 1 ===================================== Write number: 4 Temperature: 1.061111 Total energy: -84.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.627164 (E_RNA) where: Base-Base interactions energy: -55.776 where: short stacking energy: -35.047 Base-Backbone interact. energy: 0.055 local terms energy: -32.906012 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.222222 Total energy: -114.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.949559 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.013 local terms energy: -36.536427 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.383333 Total energy: -104.904306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.904306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980099 (E_RNA) where: Base-Base interactions energy: -75.265 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.047 local terms energy: -29.668491 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.544444 Total energy: -96.363390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395457 (E_RNA) where: Base-Base interactions energy: -75.531 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.115 local terms energy: -20.749848 where: bonds (distance) C4'-P energy: -3.507 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -3.777 flat angles P-C4'-P energy: -1.917 tors. eta vs tors. theta energy: -3.779 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: 7 ===================================== Write number: 4 Temperature: 1.705556 Total energy: -67.896969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.896969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.896969 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.074 local terms energy: -11.304012 where: bonds (distance) C4'-P energy: 1.392 bonds (distance) P-C4' energy: -3.424 flat angles C4'-P-C4' energy: -2.899 flat angles P-C4'-P energy: -1.675 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.866667 Total energy: -36.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.355001 (E_RNA) where: Base-Base interactions energy: -23.525 where: short stacking energy: -7.239 Base-Backbone interact. energy: 0.212 local terms energy: -17.042290 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -3.864 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 2.027778 Total energy: -34.858495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.858495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.678555 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -13.683 Base-Backbone interact. energy: -0.483 local terms energy: -13.327193 where: bonds (distance) C4'-P energy: -3.647 bonds (distance) P-C4' energy: -2.523 flat angles C4'-P-C4' energy: -5.955 flat angles P-C4'-P energy: 2.054 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 2.188889 Total energy: -33.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.641145 (E_RNA) where: Base-Base interactions energy: -21.307 where: short stacking energy: -13.371 Base-Backbone interact. energy: -0.000 local terms energy: -15.334003 where: bonds (distance) C4'-P energy: -4.186 bonds (distance) P-C4' energy: -2.968 flat angles C4'-P-C4' energy: -1.849 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 3.628 (S_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: 4 Temperature: 2.350000 Total energy: -25.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.346620 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -5.540 Base-Backbone interact. energy: -0.038 local terms energy: -20.482908 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -4.388 flat angles P-C4'-P energy: -2.878 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 4.261 (S_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: -123.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.105803 (E_RNA) where: Base-Base interactions energy: -84.099 where: short stacking energy: -33.349 Base-Backbone interact. energy: -1.020 local terms energy: -37.986312 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -3.822 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 1.061111 Total energy: -115.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.549617 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.360 local terms energy: -33.537644 where: bonds (distance) C4'-P energy: -3.833 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: -0.000 (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: 5 Temperature: 1.222222 Total energy: -106.719392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.737491 (E_RNA) where: Base-Base interactions energy: -81.379 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.001 local terms energy: -25.357965 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -0.587 flat angles C4'-P-C4' energy: -4.685 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.383333 Total energy: -105.745420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.745420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.745420 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.754 local terms energy: -31.779715 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.544444 Total energy: -75.814353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.814353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.839490 (E_RNA) where: Base-Base interactions energy: -54.211 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.204 local terms energy: -21.424816 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -4.845 flat angles C4'-P-C4' energy: -3.900 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -1.040 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: 9 ===================================== Write number: 5 Temperature: 1.705556 Total energy: -45.104507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.104507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.216989 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -16.462 Base-Backbone interact. energy: -0.059 local terms energy: -6.876768 where: bonds (distance) C4'-P energy: 0.846 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -2.940 flat angles P-C4'-P energy: 0.857 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.866667 Total energy: -44.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.997573 (E_RNA) where: Base-Base interactions energy: -24.220 where: short stacking energy: -9.945 Base-Backbone interact. energy: -0.004 local terms energy: -22.774475 where: bonds (distance) C4'-P energy: -4.189 bonds (distance) P-C4' energy: -5.910 flat angles C4'-P-C4' energy: -3.636 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 2.027778 Total energy: -34.203275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.203275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.224032 (E_RNA) where: Base-Base interactions energy: -16.287 where: short stacking energy: -11.606 Base-Backbone interact. energy: -0.002 local terms energy: -19.935257 where: bonds (distance) C4'-P energy: -1.296 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -3.492 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 2.188889 Total energy: -25.116658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.116658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.533894 (E_RNA) where: Base-Base interactions energy: -18.709 where: short stacking energy: -6.474 Base-Backbone interact. energy: -0.380 local terms energy: -11.445168 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -3.891 flat angles C4'-P-C4' energy: -1.455 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 2.350000 Total energy: -25.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.777755 (E_RNA) where: Base-Base interactions energy: -13.372 where: short stacking energy: -8.417 Base-Backbone interact. energy: -0.156 local terms energy: -24.249721 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -4.819 flat angles C4'-P-C4' energy: -4.588 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -118.202699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.202699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.415295 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.010 local terms energy: -38.863772 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 1.061111 Total energy: -115.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.654949 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -32.036 Base-Backbone interact. energy: -1.328 local terms energy: -33.187818 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -5.341 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -7.754 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.222222 Total energy: -112.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798124 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.768 local terms energy: -35.833546 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -8.891 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: 5 ===================================== Write number: 6 Temperature: 1.383333 Total energy: -100.456023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.495962 (E_RNA) where: Base-Base interactions energy: -70.484 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.005 local terms energy: -30.006831 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.544444 Total energy: -102.567960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.567960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.615315 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.572 local terms energy: -34.636007 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.705556 Total energy: -45.581920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.581920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.991095 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -15.611 Base-Backbone interact. energy: -0.166 local terms energy: -12.814853 where: bonds (distance) C4'-P energy: -2.512 bonds (distance) P-C4' energy: -1.967 flat angles C4'-P-C4' energy: -5.545 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.866667 Total energy: -38.838775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.838775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.078733 (E_RNA) where: Base-Base interactions energy: -23.924 where: short stacking energy: -7.354 Base-Backbone interact. energy: -0.106 local terms energy: -16.049246 where: bonds (distance) C4'-P energy: -0.252 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: 1.013 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 2.027778 Total energy: -29.413904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.413904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.463045 (E_RNA) where: Base-Base interactions energy: -9.930 where: short stacking energy: -5.553 Base-Backbone interact. energy: 0.214 local terms energy: -23.746984 where: bonds (distance) C4'-P energy: -4.064 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -1.802 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 2.188889 Total energy: -41.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.371872 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -7.159 Base-Backbone interact. energy: -0.007 local terms energy: -13.003335 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -4.449 flat angles C4'-P-C4' energy: -1.466 flat angles P-C4'-P energy: -0.155 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 2.350000 Total energy: -28.781686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.781686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.633737 (E_RNA) where: Base-Base interactions energy: -19.233 where: short stacking energy: -11.798 Base-Backbone interact. energy: -0.209 local terms energy: -12.192142 where: bonds (distance) C4'-P energy: -3.328 bonds (distance) P-C4' energy: -5.280 flat angles C4'-P-C4' energy: -4.186 flat angles P-C4'-P energy: -1.781 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -124.403227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.403227 (E_RNA) where: Base-Base interactions energy: -85.447 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.945 local terms energy: -38.010819 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -3.168 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 1.061111 Total energy: -116.911932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911932 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.587 local terms energy: -33.475820 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -4.265 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.222222 Total energy: -110.856210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.856210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.942304 (E_RNA) where: Base-Base interactions energy: -78.818 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.013 local terms energy: -32.110717 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.383333 Total energy: -106.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.159197 (E_RNA) where: Base-Base interactions energy: -75.363 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.023 local terms energy: -30.773129 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.544444 Total energy: -94.945221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090803 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -26.024 Base-Backbone interact. energy: -0.668 local terms energy: -25.874711 where: bonds (distance) C4'-P energy: -4.242 bonds (distance) P-C4' energy: -4.622 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.705556 Total energy: -39.223356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.223356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.430782 (E_RNA) where: Base-Base interactions energy: -23.969 where: short stacking energy: -11.851 Base-Backbone interact. energy: -0.025 local terms energy: -17.436216 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -4.639 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: 1.328 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.866667 Total energy: -49.328503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.328503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.460428 (E_RNA) where: Base-Base interactions energy: -30.047 where: short stacking energy: -18.217 Base-Backbone interact. energy: -0.036 local terms energy: -20.377048 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -2.640 flat angles C4'-P-C4' energy: -5.694 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 2.027778 Total energy: -30.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.350747 (E_RNA) where: Base-Base interactions energy: -13.943 where: short stacking energy: -4.919 Base-Backbone interact. energy: 2.352 local terms energy: -20.760088 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -0.847 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 2.188889 Total energy: -36.078251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.078251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.864557 (E_RNA) where: Base-Base interactions energy: -18.726 where: short stacking energy: -5.454 Base-Backbone interact. energy: 0.484 local terms energy: -20.622676 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -1.567 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 2.350000 Total energy: -22.014546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.014546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.782187 (E_RNA) where: Base-Base interactions energy: -14.671 where: short stacking energy: -11.973 Base-Backbone interact. energy: -0.004 local terms energy: -13.106218 where: bonds (distance) C4'-P energy: -5.576 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -4.695 flat angles P-C4'-P energy: 0.429 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -122.955513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.955513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.967196 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.302 local terms energy: -37.466457 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 1.061111 Total energy: -113.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309797 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.157 local terms energy: -37.299471 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.222222 Total energy: -108.281578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.281578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.325392 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.017 local terms energy: -34.955042 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.652 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.383333 Total energy: -101.663013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.663013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.832965 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.001 local terms energy: -29.109715 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.544444 Total energy: -97.247833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.247833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.284020 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -24.059 Base-Backbone interact. energy: -0.008 local terms energy: -32.396089 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.705556 Total energy: -84.037058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.037058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.070598 (E_RNA) where: Base-Base interactions energy: -60.797 where: short stacking energy: -22.946 Base-Backbone interact. energy: -0.297 local terms energy: -22.976212 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -1.634 flat angles C4'-P-C4' energy: -4.034 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.866667 Total energy: -28.219676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.219676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.717243 (E_RNA) where: Base-Base interactions energy: -13.266 where: short stacking energy: -4.425 Base-Backbone interact. energy: -0.225 local terms energy: -18.225277 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -3.189 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 3.498 (S_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: 8 Temperature: 2.027778 Total energy: -31.531850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.531850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.627844 (E_RNA) where: Base-Base interactions energy: -17.919 where: short stacking energy: -8.516 Base-Backbone interact. energy: 0.610 local terms energy: -16.318909 where: bonds (distance) C4'-P energy: -4.015 bonds (distance) P-C4' energy: -2.853 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 2.188889 Total energy: -34.048223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.048223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.454205 (E_RNA) where: Base-Base interactions energy: -20.869 where: short stacking energy: -8.989 Base-Backbone interact. energy: 0.545 local terms energy: -18.129708 where: bonds (distance) C4'-P energy: -4.674 bonds (distance) P-C4' energy: -5.807 flat angles C4'-P-C4' energy: -4.841 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 2.350000 Total energy: -29.863254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.863254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.009423 (E_RNA) where: Base-Base interactions energy: -16.312 where: short stacking energy: -5.361 Base-Backbone interact. energy: -0.037 local terms energy: -15.660631 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -3.094 flat angles C4'-P-C4' energy: 0.976 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -119.613721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.613721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.644890 (E_RNA) where: Base-Base interactions energy: -82.753 where: short stacking energy: -34.936 Base-Backbone interact. energy: -1.537 local terms energy: -35.355783 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 1.061111 Total energy: -116.294238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.294238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.370926 (E_RNA) where: Base-Base interactions energy: -81.229 where: short stacking energy: -32.591 Base-Backbone interact. energy: -1.068 local terms energy: -34.073268 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -6.608 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.222222 Total energy: -112.382255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.382255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.382255 (E_RNA) where: Base-Base interactions energy: -81.736 where: short stacking energy: -34.742 Base-Backbone interact. energy: -0.001 local terms energy: -30.645129 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -5.400 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -4.015 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: 9 ===================================== Write number: 9 Temperature: 1.383333 Total energy: -104.991438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.991438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.047085 (E_RNA) where: Base-Base interactions energy: -73.894 where: short stacking energy: -29.905 Base-Backbone interact. energy: -0.511 local terms energy: -30.642745 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.544444 Total energy: -52.483233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.483233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.367078 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -7.789 Base-Backbone interact. energy: -0.115 local terms energy: -19.867748 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -4.147 flat angles C4'-P-C4' energy: -4.366 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.705556 Total energy: -43.679694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.679694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.884692 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -18.838 Base-Backbone interact. energy: -0.022 local terms energy: -11.276575 where: bonds (distance) C4'-P energy: -4.160 bonds (distance) P-C4' energy: -1.665 flat angles C4'-P-C4' energy: -2.688 flat angles P-C4'-P energy: -1.276 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.866667 Total energy: -39.243769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.243769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.966684 (E_RNA) where: Base-Base interactions energy: -25.779 where: short stacking energy: -14.346 Base-Backbone interact. energy: -0.070 local terms energy: -17.118045 where: bonds (distance) C4'-P energy: -3.453 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -4.825 flat angles P-C4'-P energy: 0.415 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 2.027778 Total energy: -26.143228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.090942 (E_RNA) where: Base-Base interactions energy: -16.273 where: short stacking energy: -12.063 Base-Backbone interact. energy: 0.934 local terms energy: -14.750988 where: bonds (distance) C4'-P energy: -4.003 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -1.496 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 3.948 (S_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: 9 Temperature: 2.188889 Total energy: -25.423473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.423473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.236029 (E_RNA) where: Base-Base interactions energy: -16.189 where: short stacking energy: -3.666 Base-Backbone interact. energy: -0.169 local terms energy: -14.878287 where: bonds (distance) C4'-P energy: -3.432 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -2.925 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 2.350000 Total energy: -27.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.165712 (E_RNA) where: Base-Base interactions energy: -15.562 where: short stacking energy: -8.824 Base-Backbone interact. energy: -0.047 local terms energy: -15.556031 where: bonds (distance) C4'-P energy: -5.788 bonds (distance) P-C4' energy: -1.225 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -120.862221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.862221 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -32.228 Base-Backbone interact. energy: -0.925 local terms energy: -36.534525 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.240 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 1.061111 Total energy: -118.027621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.035226 (E_RNA) where: Base-Base interactions energy: -82.403 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.211 local terms energy: -35.421823 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.222222 Total energy: -116.168325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.168325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.168325 (E_RNA) where: Base-Base interactions energy: -81.674 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.493 local terms energy: -34.001179 where: bonds (distance) C4'-P energy: -4.553 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.383333 Total energy: -102.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.368177 (E_RNA) where: Base-Base interactions energy: -71.006 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.578 local terms energy: -30.784295 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.873 flat angles C4'-P-C4' energy: -3.133 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.544444 Total energy: -90.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902930 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.013 local terms energy: -28.222954 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -5.222 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.705556 Total energy: -57.994851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.994851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.424356 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -14.113 Base-Backbone interact. energy: -0.160 local terms energy: -22.596589 where: bonds (distance) C4'-P energy: -4.678 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -4.067 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.866667 Total energy: -41.041395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.041395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.665212 (E_RNA) where: Base-Base interactions energy: -22.443 where: short stacking energy: -4.622 Base-Backbone interact. energy: -0.607 local terms energy: -19.615592 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: 3.586 Dist. restrs. and SS energy: 1.624 (S_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: 10 Temperature: 2.027778 Total energy: -57.251533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.251533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.615376 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -16.898 Base-Backbone interact. energy: -0.240 local terms energy: -16.454300 where: bonds (distance) C4'-P energy: -4.127 bonds (distance) P-C4' energy: -3.299 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 2.188889 Total energy: -26.873562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.873562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.060351 (E_RNA) where: Base-Base interactions energy: -14.956 where: short stacking energy: -14.261 Base-Backbone interact. energy: -0.108 local terms energy: -20.996862 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -2.063 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 9.187 (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: 4 ===================================== Write number: 10 Temperature: 2.350000 Total energy: -25.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.596897 (E_RNA) where: Base-Base interactions energy: -16.521 where: short stacking energy: -5.998 Base-Backbone interact. energy: -0.031 local terms energy: -14.044618 where: bonds (distance) C4'-P energy: -3.857 bonds (distance) P-C4' energy: -1.334 flat angles C4'-P-C4' energy: -2.861 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 4.911 (S_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: 11 Temperature: 0.900000 Total energy: -118.844772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.844772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869171 (E_RNA) where: Base-Base interactions energy: -86.928 where: short stacking energy: -34.559 Base-Backbone interact. energy: -1.205 local terms energy: -30.736799 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -4.880 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -7.398 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: 3 ===================================== Write number: 11 Temperature: 1.061111 Total energy: -110.649243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.736533 (E_RNA) where: Base-Base interactions energy: -75.909 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.005 local terms energy: -34.822537 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.222222 Total energy: -111.575115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.575115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.575115 (E_RNA) where: Base-Base interactions energy: -78.982 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.161 local terms energy: -32.431618 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -3.995 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -6.260 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.383333 Total energy: -109.554738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.594105 (E_RNA) where: Base-Base interactions energy: -76.425 where: short stacking energy: -32.299 Base-Backbone interact. energy: -0.285 local terms energy: -32.884475 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -1.649 tors. eta vs tors. theta energy: -6.570 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: 9 ===================================== Write number: 11 Temperature: 1.544444 Total energy: -105.122818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.147147 (E_RNA) where: Base-Base interactions energy: -76.010 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.476 local terms energy: -28.661388 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -3.575 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.705556 Total energy: -89.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937150 (E_RNA) where: Base-Base interactions energy: -64.395 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.101 local terms energy: -25.440541 where: bonds (distance) C4'-P energy: -5.429 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.866667 Total energy: -56.423460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.423460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.310741 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -21.149 Base-Backbone interact. energy: -0.583 local terms energy: -12.823385 where: bonds (distance) C4'-P energy: -1.647 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: 3.777 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 2.027778 Total energy: -44.455086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.455086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.572136 (E_RNA) where: Base-Base interactions energy: -33.876 where: short stacking energy: -11.459 Base-Backbone interact. energy: 5.680 local terms energy: -16.376295 where: bonds (distance) C4'-P energy: -4.268 bonds (distance) P-C4' energy: -6.028 flat angles C4'-P-C4' energy: -3.444 flat angles P-C4'-P energy: -0.961 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 2.188889 Total energy: -31.826842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.826842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.030815 (E_RNA) where: Base-Base interactions energy: -26.683 where: short stacking energy: -10.906 Base-Backbone interact. energy: -0.290 local terms energy: -7.057420 where: bonds (distance) C4'-P energy: 0.500 bonds (distance) P-C4' energy: -2.028 flat angles C4'-P-C4' energy: -2.929 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 2.204 (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: 11 Temperature: 2.350000 Total energy: -32.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.087813 (E_RNA) where: Base-Base interactions energy: -20.020 where: short stacking energy: -6.829 Base-Backbone interact. energy: -0.034 local terms energy: -16.033743 where: bonds (distance) C4'-P energy: -4.718 bonds (distance) P-C4' energy: -0.096 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -121.053179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.053179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.079742 (E_RNA) where: Base-Base interactions energy: -80.809 where: short stacking energy: -36.656 Base-Backbone interact. energy: -1.635 local terms energy: -38.636123 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -9.230 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: 1 ===================================== Write number: 12 Temperature: 1.061111 Total energy: -120.801294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.801294 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.001 local terms energy: -37.327989 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.222222 Total energy: -115.922972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.922972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.922972 (E_RNA) where: Base-Base interactions energy: -80.442 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.001 local terms energy: -35.480003 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.383333 Total energy: -104.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.037429 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.341 local terms energy: -33.793093 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.544444 Total energy: -92.075990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.075990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.143343 (E_RNA) where: Base-Base interactions energy: -63.263 where: short stacking energy: -27.916 Base-Backbone interact. energy: -0.186 local terms energy: -28.694023 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.705556 Total energy: -88.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.031884 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -24.614 Base-Backbone interact. energy: -0.067 local terms energy: -23.283723 where: bonds (distance) C4'-P energy: -4.036 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -2.394 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: 7 ===================================== Write number: 12 Temperature: 1.866667 Total energy: -31.359340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.359340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.053139 (E_RNA) where: Base-Base interactions energy: -17.736 where: short stacking energy: -14.998 Base-Backbone interact. energy: -0.051 local terms energy: -20.265329 where: bonds (distance) C4'-P energy: -2.554 bonds (distance) P-C4' energy: -3.952 flat angles C4'-P-C4' energy: -4.018 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 6.694 (S_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: 12 Temperature: 2.027778 Total energy: -29.339253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.339253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.901793 (E_RNA) where: Base-Base interactions energy: -16.117 where: short stacking energy: -11.331 Base-Backbone interact. energy: -0.080 local terms energy: -21.704020 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -3.784 flat angles C4'-P-C4' energy: -4.584 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 2.188889 Total energy: -34.408639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.408639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.360880 (E_RNA) where: Base-Base interactions energy: -17.609 where: short stacking energy: -3.951 Base-Backbone interact. energy: -0.079 local terms energy: -19.672699 where: bonds (distance) C4'-P energy: -4.214 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.815 flat angles P-C4'-P energy: -2.110 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 2.350000 Total energy: -22.748717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.748717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.554460 (E_RNA) where: Base-Base interactions energy: -6.955 where: short stacking energy: -1.785 Base-Backbone interact. energy: 0.231 local terms energy: -21.830052 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -4.606 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 5.806 (S_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: 13 Temperature: 0.900000 Total energy: -119.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.643013 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.673 local terms energy: -39.777788 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (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: 1.061111 Total energy: -116.433492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.433492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.438631 (E_RNA) where: Base-Base interactions energy: -83.155 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.247 local terms energy: -33.036626 where: bonds (distance) C4'-P energy: -4.885 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.359 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.222222 Total energy: -111.048018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.048018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259558 (E_RNA) where: Base-Base interactions energy: -73.700 where: short stacking energy: -27.894 Base-Backbone interact. energy: -1.700 local terms energy: -35.860316 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -7.183 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: 5 ===================================== Write number: 13 Temperature: 1.383333 Total energy: -108.283881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.283881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.283881 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -24.110 Base-Backbone interact. energy: -1.685 local terms energy: -36.705743 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.544444 Total energy: -60.999571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.121625 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -14.066 Base-Backbone interact. energy: -0.109 local terms energy: -21.484889 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -3.193 flat angles P-C4'-P energy: -2.006 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.705556 Total energy: -67.118735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.118735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.562672 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -19.475 Base-Backbone interact. energy: -0.028 local terms energy: -13.651406 where: bonds (distance) C4'-P energy: 4.217 bonds (distance) P-C4' energy: -4.769 flat angles C4'-P-C4' energy: -5.505 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.866667 Total energy: -42.307718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.421724 (E_RNA) where: Base-Base interactions energy: -23.452 where: short stacking energy: -12.906 Base-Backbone interact. energy: -0.024 local terms energy: -19.945849 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -3.881 flat angles P-C4'-P energy: 1.120 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 2.027778 Total energy: -36.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.288771 (E_RNA) where: Base-Base interactions energy: -17.495 where: short stacking energy: -11.426 Base-Backbone interact. energy: -0.009 local terms energy: -21.784984 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: 0.765 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 2.188889 Total energy: -34.980220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.980220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.888636 (E_RNA) where: Base-Base interactions energy: -25.695 where: short stacking energy: -8.867 Base-Backbone interact. energy: -0.386 local terms energy: -15.807460 where: bonds (distance) C4'-P energy: -1.979 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 2.350000 Total energy: -26.772396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.772396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.801303 (E_RNA) where: Base-Base interactions energy: -19.584 where: short stacking energy: -8.010 Base-Backbone interact. energy: -0.020 local terms energy: -11.197544 where: bonds (distance) C4'-P energy: -4.968 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -3.480 flat angles P-C4'-P energy: -1.807 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -123.647623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.647623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.647623 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.500 local terms energy: -35.897660 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 1.061111 Total energy: -117.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.453701 (E_RNA) where: Base-Base interactions energy: -82.028 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.000 local terms energy: -35.425855 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.222222 Total energy: -112.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.309900 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.001 local terms energy: -33.325723 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.035 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.383333 Total energy: -103.440991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.462392 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -26.198 Base-Backbone interact. energy: -0.536 local terms energy: -29.840398 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.544444 Total energy: -43.529344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.529344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.711824 (E_RNA) where: Base-Base interactions energy: -28.679 where: short stacking energy: -9.303 Base-Backbone interact. energy: -0.849 local terms energy: -15.183993 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -1.873 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.705556 Total energy: -32.964794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.159099 (E_RNA) where: Base-Base interactions energy: -15.311 where: short stacking energy: -5.098 Base-Backbone interact. energy: -0.003 local terms energy: -24.844984 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -4.569 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 7.194 (S_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: 14 Temperature: 1.866667 Total energy: -35.168806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.168806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.306305 (E_RNA) where: Base-Base interactions energy: -26.022 where: short stacking energy: -20.462 Base-Backbone interact. energy: -0.009 local terms energy: -10.275260 where: bonds (distance) C4'-P energy: -1.159 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -2.686 flat angles P-C4'-P energy: 0.376 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 2.027778 Total energy: -38.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.246406 (E_RNA) where: Base-Base interactions energy: -25.315 where: short stacking energy: -17.256 Base-Backbone interact. energy: -0.433 local terms energy: -15.498280 where: bonds (distance) C4'-P energy: -3.643 bonds (distance) P-C4' energy: -1.731 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: 0.187 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 2.188889 Total energy: -32.536678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.536678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.254352 (E_RNA) where: Base-Base interactions energy: -15.966 where: short stacking energy: -10.553 Base-Backbone interact. energy: -0.002 local terms energy: -20.286099 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -5.403 flat angles P-C4'-P energy: -1.726 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 3.718 (S_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: 14 Temperature: 2.350000 Total energy: -22.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.937450 (E_RNA) where: Base-Base interactions energy: -18.789 where: short stacking energy: -12.988 Base-Backbone interact. energy: -0.230 local terms energy: -7.918374 where: bonds (distance) C4'-P energy: -2.728 bonds (distance) P-C4' energy: 3.481 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: -1.545 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -118.496071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.496071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.496071 (E_RNA) where: Base-Base interactions energy: -82.981 where: short stacking energy: -32.537 Base-Backbone interact. energy: -0.002 local terms energy: -35.513096 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.401 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.061111 Total energy: -110.068940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.135534 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.214 local terms energy: -36.707916 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.222222 Total energy: -112.694869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.694869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.754844 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.004 local terms energy: -34.076832 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.153 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -7.020 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: 10 ===================================== Write number: 15 Temperature: 1.383333 Total energy: -107.484979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.486811 (E_RNA) where: Base-Base interactions energy: -73.988 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.156 local terms energy: -33.342547 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -5.949 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -8.944 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: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.544444 Total energy: -96.912833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.912833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.912833 (E_RNA) where: Base-Base interactions energy: -65.129 where: short stacking energy: -22.593 Base-Backbone interact. energy: -0.129 local terms energy: -31.654527 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -3.304 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.705556 Total energy: -66.351966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.351966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.482177 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -16.822 Base-Backbone interact. energy: -0.060 local terms energy: -19.790447 where: bonds (distance) C4'-P energy: -4.979 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -4.083 flat angles P-C4'-P energy: -1.965 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.866667 Total energy: -54.517902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.482061 (E_RNA) where: Base-Base interactions energy: -35.292 where: short stacking energy: -10.940 Base-Backbone interact. energy: 0.153 local terms energy: -21.343080 where: bonds (distance) C4'-P energy: -6.350 bonds (distance) P-C4' energy: -5.667 flat angles C4'-P-C4' energy: -0.775 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 2.027778 Total energy: -27.216520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.216520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.932440 (E_RNA) where: Base-Base interactions energy: -16.521 where: short stacking energy: -7.732 Base-Backbone interact. energy: -0.109 local terms energy: -16.302264 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -4.125 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 2.188889 Total energy: -25.793572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.072072 (E_RNA) where: Base-Base interactions energy: -11.342 where: short stacking energy: -8.450 Base-Backbone interact. energy: -0.002 local terms energy: -19.728676 where: bonds (distance) C4'-P energy: -4.318 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -0.755 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 2.350000 Total energy: -28.777328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.777328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.367944 (E_RNA) where: Base-Base interactions energy: -16.586 where: short stacking energy: -8.955 Base-Backbone interact. energy: -0.108 local terms energy: -15.674425 where: bonds (distance) C4'-P energy: -4.035 bonds (distance) P-C4' energy: -5.996 flat angles C4'-P-C4' energy: -0.837 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -121.250561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.250561 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.020 local terms energy: -37.468536 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -2.810 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 1.061111 Total energy: -114.737706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.737706 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.008 local terms energy: -35.604375 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -6.603 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -9.088 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.222222 Total energy: -109.731953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.731953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763992 (E_RNA) where: Base-Base interactions energy: -77.689 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.323 local terms energy: -31.752230 where: bonds (distance) C4'-P energy: -4.579 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.383333 Total energy: -106.707636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.707636 (E_RNA) where: Base-Base interactions energy: -71.793 where: short stacking energy: -28.886 Base-Backbone interact. energy: 0.728 local terms energy: -35.643307 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.544444 Total energy: -107.729671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.729671 (E_RNA) where: Base-Base interactions energy: -79.696 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.371 local terms energy: -27.662241 where: bonds (distance) C4'-P energy: -3.680 bonds (distance) P-C4' energy: -6.198 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.705556 Total energy: -33.789629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.789629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.211312 (E_RNA) where: Base-Base interactions energy: -15.261 where: short stacking energy: -9.670 Base-Backbone interact. energy: -0.041 local terms energy: -22.908956 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -3.492 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.866667 Total energy: -67.165958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.165958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.364908 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -18.333 Base-Backbone interact. energy: -0.080 local terms energy: -23.165536 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 2.027778 Total energy: -28.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.405514 (E_RNA) where: Base-Base interactions energy: -16.575 where: short stacking energy: -11.768 Base-Backbone interact. energy: -0.092 local terms energy: -19.738102 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -4.487 flat angles P-C4'-P energy: 0.092 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 2.188889 Total energy: -33.917248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.917248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.794913 (E_RNA) where: Base-Base interactions energy: -19.653 where: short stacking energy: -8.283 Base-Backbone interact. energy: 0.846 local terms energy: -17.987656 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -4.945 flat angles C4'-P-C4' energy: -2.692 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 2.350000 Total energy: -26.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.085626 (E_RNA) where: Base-Base interactions energy: -15.576 where: short stacking energy: -11.246 Base-Backbone interact. energy: -0.147 local terms energy: -13.362916 where: bonds (distance) C4'-P energy: -3.311 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -4.958 flat angles P-C4'-P energy: 3.299 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -122.590971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.610757 (E_RNA) where: Base-Base interactions energy: -84.888 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.002 local terms energy: -37.720661 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.096 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -9.988 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: 17 Temperature: 1.061111 Total energy: -112.932919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.982598 (E_RNA) where: Base-Base interactions energy: -71.317 where: short stacking energy: -23.604 Base-Backbone interact. energy: -1.787 local terms energy: -39.878679 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -6.726 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: 3 ===================================== Write number: 17 Temperature: 1.222222 Total energy: -109.491952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.491952 (E_RNA) where: Base-Base interactions energy: -78.925 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.000 local terms energy: -30.566136 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -5.619 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -7.902 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: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.383333 Total energy: -102.754232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.943543 (E_RNA) where: Base-Base interactions energy: -74.144 where: short stacking energy: -27.713 Base-Backbone interact. energy: -1.535 local terms energy: -27.265013 where: bonds (distance) C4'-P energy: -4.475 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -4.624 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.544444 Total energy: -83.795281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.795281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.942309 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -22.479 Base-Backbone interact. energy: -0.011 local terms energy: -31.213975 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -5.951 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.705556 Total energy: -41.884976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.292253 (E_RNA) where: Base-Base interactions energy: -27.016 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.135 local terms energy: -17.141338 where: bonds (distance) C4'-P energy: -1.634 bonds (distance) P-C4' energy: -3.731 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.866667 Total energy: -39.104454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.104454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.064925 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -17.125 Base-Backbone interact. energy: -0.108 local terms energy: -7.767062 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -3.818 flat angles C4'-P-C4' energy: 0.380 flat angles P-C4'-P energy: 2.342 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 2.027778 Total energy: -29.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.955651 (E_RNA) where: Base-Base interactions energy: -16.375 where: short stacking energy: -12.108 Base-Backbone interact. energy: -0.288 local terms energy: -15.292804 where: bonds (distance) C4'-P energy: 1.271 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -5.376 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 2.188889 Total energy: -31.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.017032 (E_RNA) where: Base-Base interactions energy: -23.778 where: short stacking energy: -12.082 Base-Backbone interact. energy: 0.961 local terms energy: -14.199823 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -4.372 flat angles C4'-P-C4' energy: 2.087 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 5.059 (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: 7 ===================================== Write number: 17 Temperature: 2.350000 Total energy: -18.849114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.849114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.653970 (E_RNA) where: Base-Base interactions energy: -8.941 where: short stacking energy: -5.522 Base-Backbone interact. energy: 1.159 local terms energy: -18.872060 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.988 flat angles P-C4'-P energy: 2.755 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -119.559891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.559891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560798 (E_RNA) where: Base-Base interactions energy: -82.309 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.057 local terms energy: -37.194469 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 1.061111 Total energy: -111.382570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.382570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.437125 (E_RNA) where: Base-Base interactions energy: -76.393 where: short stacking energy: -32.971 Base-Backbone interact. energy: -0.398 local terms energy: -34.646323 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.222222 Total energy: -111.243750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.243750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.243750 (E_RNA) where: Base-Base interactions energy: -79.468 where: short stacking energy: -29.313 Base-Backbone interact. energy: -0.759 local terms energy: -31.017215 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -6.385 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.383333 Total energy: -102.131185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.131185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.157059 (E_RNA) where: Base-Base interactions energy: -70.850 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.003 local terms energy: -31.303758 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.544444 Total energy: -64.704327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.704327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.876399 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -16.278 Base-Backbone interact. energy: -0.078 local terms energy: -15.651809 where: bonds (distance) C4'-P energy: -4.238 bonds (distance) P-C4' energy: -2.140 flat angles C4'-P-C4' energy: -3.295 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.705556 Total energy: -45.601291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.601291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.622772 (E_RNA) where: Base-Base interactions energy: -22.962 where: short stacking energy: -10.080 Base-Backbone interact. energy: -0.120 local terms energy: -24.540040 where: bonds (distance) C4'-P energy: -1.793 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -2.185 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.866667 Total energy: -39.194802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.194802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.325530 (E_RNA) where: Base-Base interactions energy: -36.013 where: short stacking energy: -20.819 Base-Backbone interact. energy: 0.740 local terms energy: -7.052418 where: bonds (distance) C4'-P energy: -2.620 bonds (distance) P-C4' energy: -2.901 flat angles C4'-P-C4' energy: 5.475 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 2.027778 Total energy: -29.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.456171 (E_RNA) where: Base-Base interactions energy: -13.954 where: short stacking energy: -10.983 Base-Backbone interact. energy: 0.246 local terms energy: -20.747201 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -5.073 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 2.188889 Total energy: -23.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.219685 (E_RNA) where: Base-Base interactions energy: -13.049 where: short stacking energy: -12.243 Base-Backbone interact. energy: -0.012 local terms energy: -16.158020 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -3.420 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 2.350000 Total energy: -25.245050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.245050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.972967 (E_RNA) where: Base-Base interactions energy: -9.981 where: short stacking energy: -5.590 Base-Backbone interact. energy: -0.134 local terms energy: -20.858568 where: bonds (distance) C4'-P energy: -4.168 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -3.073 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 5.728 (S_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: 19 Temperature: 0.900000 Total energy: -121.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544887 (E_RNA) where: Base-Base interactions energy: -83.753 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.052 local terms energy: -37.739831 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 1.061111 Total energy: -113.770593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.770593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.770637 (E_RNA) where: Base-Base interactions energy: -78.664 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.000 local terms energy: -35.106337 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.464 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -2.814 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.222222 Total energy: -112.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.440043 (E_RNA) where: Base-Base interactions energy: -77.778 where: short stacking energy: -30.571 Base-Backbone interact. energy: -0.624 local terms energy: -34.037991 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -3.148 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: -0.000 (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: 19 Temperature: 1.383333 Total energy: -108.959360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.959360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.033098 (E_RNA) where: Base-Base interactions energy: -70.748 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.438 local terms energy: -37.846931 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.544444 Total energy: -101.595884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.595884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.595884 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.072 local terms energy: -28.986740 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -5.625 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.705556 Total energy: -41.159365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.159365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.814565 (E_RNA) where: Base-Base interactions energy: -24.176 where: short stacking energy: -9.669 Base-Backbone interact. energy: 0.591 local terms energy: -20.229273 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -3.944 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -1.459 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.866667 Total energy: -32.399066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.399066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.969027 (E_RNA) where: Base-Base interactions energy: -19.348 where: short stacking energy: -9.232 Base-Backbone interact. energy: 3.025 local terms energy: -18.645202 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -5.639 flat angles C4'-P-C4' energy: -2.948 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 2.570 (S_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: 19 Temperature: 2.027778 Total energy: -30.048174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.048174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.978878 (E_RNA) where: Base-Base interactions energy: -21.596 where: short stacking energy: -11.392 Base-Backbone interact. energy: 0.553 local terms energy: -12.935945 where: bonds (distance) C4'-P energy: -0.943 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: 0.006 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 2.188889 Total energy: -27.848889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.848889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.593891 (E_RNA) where: Base-Base interactions energy: -11.309 where: short stacking energy: -7.497 Base-Backbone interact. energy: -1.635 local terms energy: -19.650297 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -2.542 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 4.745 (S_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: 2.350000 Total energy: -24.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.117523 (E_RNA) where: Base-Base interactions energy: -7.069 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.014 local terms energy: -23.034851 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -5.828 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 5.538 (S_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: 20 Temperature: 0.900000 Total energy: -121.781399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.790523 (E_RNA) where: Base-Base interactions energy: -83.862 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.002 local terms energy: -37.926832 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -8.433 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: 20 Temperature: 1.061111 Total energy: -116.683781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726552 (E_RNA) where: Base-Base interactions energy: -82.270 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.459 local terms energy: -33.997947 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.222222 Total energy: -115.240823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.240823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.404595 (E_RNA) where: Base-Base interactions energy: -79.010 where: short stacking energy: -32.899 Base-Backbone interact. energy: -0.617 local terms energy: -35.778215 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.383333 Total energy: -102.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.619482 (E_RNA) where: Base-Base interactions energy: -71.441 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.249 local terms energy: -30.929149 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -5.701 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.544444 Total energy: -97.591172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.591172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.655120 (E_RNA) where: Base-Base interactions energy: -70.215 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.000 local terms energy: -27.439668 where: bonds (distance) C4'-P energy: -5.981 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -4.385 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -6.509 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: 20 Temperature: 1.705556 Total energy: -45.687279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.687279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.334380 (E_RNA) where: Base-Base interactions energy: -26.522 where: short stacking energy: -10.429 Base-Backbone interact. energy: -0.007 local terms energy: -23.805099 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -5.783 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 4.647 (S_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: 20 Temperature: 1.866667 Total energy: -58.975188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.975188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.981563 (E_RNA) where: Base-Base interactions energy: -35.816 where: short stacking energy: -15.136 Base-Backbone interact. energy: -0.095 local terms energy: -24.070834 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -2.717 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -2.423 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 2.027778 Total energy: -26.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.686107 (E_RNA) where: Base-Base interactions energy: -20.562 where: short stacking energy: -16.284 Base-Backbone interact. energy: -0.228 local terms energy: -14.896365 where: bonds (distance) C4'-P energy: -3.469 bonds (distance) P-C4' energy: -4.880 flat angles C4'-P-C4' energy: -3.124 flat angles P-C4'-P energy: -2.593 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 2.188889 Total energy: -20.413621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.413621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.582886 (E_RNA) where: Base-Base interactions energy: -7.616 where: short stacking energy: -1.082 Base-Backbone interact. energy: -0.095 local terms energy: -16.872359 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -5.131 flat angles C4'-P-C4' energy: -2.799 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: 1.818 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 2.350000 Total energy: -28.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.988232 (E_RNA) where: Base-Base interactions energy: -15.424 where: short stacking energy: -4.063 Base-Backbone interact. energy: -0.137 local terms energy: -13.427168 where: bonds (distance) C4'-P energy: -4.294 bonds (distance) P-C4' energy: -5.045 flat angles C4'-P-C4' energy: 0.252 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -118.979529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997259 (E_RNA) where: Base-Base interactions energy: -81.580 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.307 local terms energy: -37.110332 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 1.061111 Total energy: -116.966956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983670 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.002 local terms energy: -35.846599 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.222222 Total energy: -108.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.551577 (E_RNA) where: Base-Base interactions energy: -76.731 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.284 local terms energy: -31.536567 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -2.892 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.383333 Total energy: -111.684297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.684297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.738065 (E_RNA) where: Base-Base interactions energy: -79.053 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.735 local terms energy: -31.950257 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.544444 Total energy: -53.426650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.426650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.447792 (E_RNA) where: Base-Base interactions energy: -34.439 where: short stacking energy: -15.765 Base-Backbone interact. energy: -0.307 local terms energy: -22.702148 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -4.870 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.705556 Total energy: -74.165985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.165985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.302329 (E_RNA) where: Base-Base interactions energy: -53.633 where: short stacking energy: -22.202 Base-Backbone interact. energy: 0.019 local terms energy: -20.688230 where: bonds (distance) C4'-P energy: -3.456 bonds (distance) P-C4' energy: -4.849 flat angles C4'-P-C4' energy: -6.347 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.866667 Total energy: -29.723088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.723088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.493612 (E_RNA) where: Base-Base interactions energy: -10.800 where: short stacking energy: -6.983 Base-Backbone interact. energy: -0.126 local terms energy: -20.568158 where: bonds (distance) C4'-P energy: -5.212 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 2.027778 Total energy: -35.535385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.535385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.540318 (E_RNA) where: Base-Base interactions energy: -18.764 where: short stacking energy: -7.668 Base-Backbone interact. energy: 0.185 local terms energy: -20.960829 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 2.188889 Total energy: -32.131570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.131570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.233420 (E_RNA) where: Base-Base interactions energy: -15.071 where: short stacking energy: -14.142 Base-Backbone interact. energy: -0.121 local terms energy: -23.040899 where: bonds (distance) C4'-P energy: -3.029 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.534 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 6.102 (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: 7 ===================================== Write number: 21 Temperature: 2.350000 Total energy: -25.586761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.586761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.881545 (E_RNA) where: Base-Base interactions energy: -13.490 where: short stacking energy: -6.060 Base-Backbone interact. energy: -0.009 local terms energy: -15.382377 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: 0.892 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -115.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.913783 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.314 local terms energy: -35.868105 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -9.304 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 1.061111 Total energy: -114.383577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.384828 (E_RNA) where: Base-Base interactions energy: -82.121 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.606 local terms energy: -31.658072 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.156 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -6.833 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: 10 ===================================== Write number: 22 Temperature: 1.222222 Total energy: -110.891614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.922125 (E_RNA) where: Base-Base interactions energy: -78.266 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.057 local terms energy: -32.599810 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -5.425 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -7.504 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: 5 ===================================== Write number: 22 Temperature: 1.383333 Total energy: -103.693195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.693195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.693456 (E_RNA) where: Base-Base interactions energy: -71.559 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.486 local terms energy: -31.648528 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -5.583 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.544444 Total energy: -64.914410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.003903 (E_RNA) where: Base-Base interactions energy: -49.317 where: short stacking energy: -14.752 Base-Backbone interact. energy: -0.296 local terms energy: -15.391406 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -2.067 flat angles C4'-P-C4' energy: -5.344 flat angles P-C4'-P energy: -1.854 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.705556 Total energy: -85.830787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830787 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -22.304 Base-Backbone interact. energy: -0.040 local terms energy: -26.639656 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -3.409 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -6.266 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.866667 Total energy: -30.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.801992 (E_RNA) where: Base-Base interactions energy: -16.119 where: short stacking energy: -9.271 Base-Backbone interact. energy: -0.136 local terms energy: -18.547198 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -3.616 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -1.527 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 2.027778 Total energy: -26.909858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.909858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.528594 (E_RNA) where: Base-Base interactions energy: -14.646 where: short stacking energy: -10.973 Base-Backbone interact. energy: -0.022 local terms energy: -16.861220 where: bonds (distance) C4'-P energy: -5.732 bonds (distance) P-C4' energy: -4.790 flat angles C4'-P-C4' energy: -3.111 flat angles P-C4'-P energy: 0.042 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 2.188889 Total energy: -28.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.727726 (E_RNA) where: Base-Base interactions energy: -12.989 where: short stacking energy: -7.626 Base-Backbone interact. energy: -0.195 local terms energy: -17.543337 where: bonds (distance) C4'-P energy: -4.496 bonds (distance) P-C4' energy: -5.732 flat angles C4'-P-C4' energy: -2.217 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 2.350000 Total energy: -19.814879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.814879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.821933 (E_RNA) where: Base-Base interactions energy: -10.181 where: short stacking energy: -8.530 Base-Backbone interact. energy: -0.011 local terms energy: -17.629793 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -5.439 flat angles C4'-P-C4' energy: -2.343 flat angles P-C4'-P energy: -2.006 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -122.865790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.865790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.948628 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -35.487 Base-Backbone interact. energy: -0.240 local terms energy: -37.129168 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.545 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 1.061111 Total energy: -114.508686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.567458 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.050 local terms energy: -31.393884 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.222222 Total energy: -108.246806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.246806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277089 (E_RNA) where: Base-Base interactions energy: -74.555 where: short stacking energy: -28.507 Base-Backbone interact. energy: -0.045 local terms energy: -33.677361 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.383333 Total energy: -104.062310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.062310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.087737 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.575 local terms energy: -33.212286 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -6.449 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: 2 ===================================== Write number: 23 Temperature: 1.544444 Total energy: -57.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.619861 (E_RNA) where: Base-Base interactions energy: -33.197 where: short stacking energy: -21.668 Base-Backbone interact. energy: -0.021 local terms energy: -25.401865 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.705556 Total energy: -91.874535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.874535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.007669 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.039 local terms energy: -30.356074 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -4.386 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.866667 Total energy: -62.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.745016 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -14.616 Base-Backbone interact. energy: -0.110 local terms energy: -19.352650 where: bonds (distance) C4'-P energy: -4.404 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -0.663 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 2.027778 Total energy: -29.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.762446 (E_RNA) where: Base-Base interactions energy: -13.882 where: short stacking energy: -13.716 Base-Backbone interact. energy: -0.528 local terms energy: -23.353082 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 2.188889 Total energy: -20.220806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.220806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.103985 (E_RNA) where: Base-Base interactions energy: -16.824 where: short stacking energy: -11.084 Base-Backbone interact. energy: 3.248 local terms energy: -13.528011 where: bonds (distance) C4'-P energy: -3.341 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -3.105 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 2.350000 Total energy: -19.328816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.328816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.334361 (E_RNA) where: Base-Base interactions energy: -11.915 where: short stacking energy: -11.915 Base-Backbone interact. energy: -0.109 local terms energy: -18.309803 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -1.490 flat angles P-C4'-P energy: -3.116 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 11.006 (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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -122.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.159598 (E_RNA) where: Base-Base interactions energy: -86.920 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.001 local terms energy: -35.238598 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 1.061111 Total energy: -115.987150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.987150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.987150 (E_RNA) where: Base-Base interactions energy: -80.190 where: short stacking energy: -32.512 Base-Backbone interact. energy: -1.472 local terms energy: -34.325185 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -7.754 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.222222 Total energy: -109.892057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.892057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946346 (E_RNA) where: Base-Base interactions energy: -76.696 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.009 local terms energy: -33.241641 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.383333 Total energy: -111.930514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.930514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.930514 (E_RNA) where: Base-Base interactions energy: -80.495 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.351 local terms energy: -31.084336 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -4.691 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.544444 Total energy: -99.795277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.795277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.831034 (E_RNA) where: Base-Base interactions energy: -75.483 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.012 local terms energy: -24.335848 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -4.600 flat angles C4'-P-C4' energy: -2.162 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.705556 Total energy: -40.719722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.719722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.798089 (E_RNA) where: Base-Base interactions energy: -26.319 where: short stacking energy: -11.318 Base-Backbone interact. energy: -0.209 local terms energy: -17.269535 where: bonds (distance) C4'-P energy: -4.243 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -3.869 flat angles P-C4'-P energy: -1.889 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.866667 Total energy: -39.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.123651 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -8.702 Base-Backbone interact. energy: -0.005 local terms energy: -14.973505 where: bonds (distance) C4'-P energy: -1.080 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.219 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 2.027778 Total energy: -46.944570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.944570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.069408 (E_RNA) where: Base-Base interactions energy: -30.453 where: short stacking energy: -17.020 Base-Backbone interact. energy: -0.171 local terms energy: -17.445066 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -5.778 flat angles C4'-P-C4' energy: -3.892 flat angles P-C4'-P energy: 0.127 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 2.188889 Total energy: -35.449991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.449991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.681006 (E_RNA) where: Base-Base interactions energy: -30.110 where: short stacking energy: -10.287 Base-Backbone interact. energy: -0.163 local terms energy: -6.407883 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -0.613 flat angles C4'-P-C4' energy: -2.108 flat angles P-C4'-P energy: 0.697 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 2.350000 Total energy: -18.324135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.324135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -21.544187 (E_RNA) where: Base-Base interactions energy: -10.574 where: short stacking energy: -1.448 Base-Backbone interact. energy: -0.028 local terms energy: -10.942020 where: bonds (distance) C4'-P energy: -0.335 bonds (distance) P-C4' energy: -3.999 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: 0.371 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -120.892547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.892547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.903036 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.041 local terms energy: -38.313850 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 1.061111 Total energy: -117.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.075218 (E_RNA) where: Base-Base interactions energy: -76.896 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.004 local terms energy: -40.175649 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: -0.000 (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: 25 Temperature: 1.222222 Total energy: -109.578377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.578377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.656792 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.055 local terms energy: -32.524700 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.383333 Total energy: -105.727772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.727772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846022 (E_RNA) where: Base-Base interactions energy: -77.094 where: short stacking energy: -31.029 Base-Backbone interact. energy: -1.007 local terms energy: -27.744630 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -4.346 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.544444 Total energy: -101.647794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.650264 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -25.545 Base-Backbone interact. energy: -1.060 local terms energy: -32.685321 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.338 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -7.847 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.705556 Total energy: -42.679690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.679690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.502707 (E_RNA) where: Base-Base interactions energy: -26.223 where: short stacking energy: -11.758 Base-Backbone interact. energy: -0.087 local terms energy: -20.193036 where: bonds (distance) C4'-P energy: -4.718 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -0.299 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 3.823 (S_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: 25 Temperature: 1.866667 Total energy: -35.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.188378 (E_RNA) where: Base-Base interactions energy: -21.045 where: short stacking energy: -16.434 Base-Backbone interact. energy: -0.093 local terms energy: -20.051139 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -2.698 flat angles C4'-P-C4' energy: -4.428 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 2.027778 Total energy: -33.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.206724 (E_RNA) where: Base-Base interactions energy: -17.537 where: short stacking energy: -18.313 Base-Backbone interact. energy: -0.063 local terms energy: -18.606589 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -3.999 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: 2.755 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 2.188889 Total energy: -25.198430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.198430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.966074 (E_RNA) where: Base-Base interactions energy: -12.199 where: short stacking energy: -4.955 Base-Backbone interact. energy: -0.172 local terms energy: -19.594508 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -1.539 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 2.350000 Total energy: -25.031248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.031248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.172289 (E_RNA) where: Base-Base interactions energy: -12.890 where: short stacking energy: -1.672 Base-Backbone interact. energy: -0.083 local terms energy: -14.200179 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: 0.797 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 2.141 (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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -122.112387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.112387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.112387 (E_RNA) where: Base-Base interactions energy: -86.632 where: short stacking energy: -35.577 Base-Backbone interact. energy: -2.103 local terms energy: -33.376698 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -6.043 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 1.061111 Total energy: -122.218067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.218067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.218067 (E_RNA) where: Base-Base interactions energy: -87.857 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.001 local terms energy: -34.360316 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -5.008 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -9.315 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.222222 Total energy: -107.517991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.517991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.582485 (E_RNA) where: Base-Base interactions energy: -80.594 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.059 local terms energy: -26.930280 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -4.106 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: 2 ===================================== Write number: 26 Temperature: 1.383333 Total energy: -106.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.546646 (E_RNA) where: Base-Base interactions energy: -72.081 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.000 local terms energy: -34.465504 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: -0.000 (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: 26 Temperature: 1.544444 Total energy: -98.074276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.074276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.230107 (E_RNA) where: Base-Base interactions energy: -72.181 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.010 local terms energy: -26.038683 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -4.361 flat angles P-C4'-P energy: 1.374 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.705556 Total energy: -36.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.987121 (E_RNA) where: Base-Base interactions energy: -28.028 where: short stacking energy: -13.599 Base-Backbone interact. energy: -0.102 local terms energy: -13.856604 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -3.737 flat angles C4'-P-C4' energy: -2.150 flat angles P-C4'-P energy: -1.196 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 5.912 (S_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: 26 Temperature: 1.866667 Total energy: -66.439039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.439039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.667099 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -17.797 Base-Backbone interact. energy: -0.071 local terms energy: -20.596843 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -5.921 flat angles C4'-P-C4' energy: -4.723 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 2.027778 Total energy: -36.332150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.332150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.004551 (E_RNA) where: Base-Base interactions energy: -33.110 where: short stacking energy: -12.088 Base-Backbone interact. energy: -0.051 local terms energy: -4.843464 where: bonds (distance) C4'-P energy: -1.560 bonds (distance) P-C4' energy: -4.808 flat angles C4'-P-C4' energy: 5.898 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 2.188889 Total energy: -25.883574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.883574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.655274 (E_RNA) where: Base-Base interactions energy: -10.616 where: short stacking energy: -7.722 Base-Backbone interact. energy: -0.603 local terms energy: -19.435854 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.278 flat angles P-C4'-P energy: 1.547 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 2.350000 Total energy: -27.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.016936 (E_RNA) where: Base-Base interactions energy: -13.561 where: short stacking energy: -12.277 Base-Backbone interact. energy: -0.167 local terms energy: -16.288938 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -4.273 flat angles C4'-P-C4' energy: -5.009 flat angles P-C4'-P energy: -1.819 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -119.035810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.035810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066372 (E_RNA) where: Base-Base interactions energy: -78.263 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.039 local terms energy: -40.764067 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 1.061111 Total energy: -117.573372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.573372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.573372 (E_RNA) where: Base-Base interactions energy: -82.154 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.678 local terms energy: -34.741134 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: -0.000 (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: 27 Temperature: 1.222222 Total energy: -106.909806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.909806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.937432 (E_RNA) where: Base-Base interactions energy: -69.763 where: short stacking energy: -25.525 Base-Backbone interact. energy: -1.553 local terms energy: -35.622068 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -5.557 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: 2 ===================================== Write number: 27 Temperature: 1.383333 Total energy: -99.711360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.902590 (E_RNA) where: Base-Base interactions energy: -71.177 where: short stacking energy: -33.869 Base-Backbone interact. energy: 0.780 local terms energy: -29.505318 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -0.130 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.544444 Total energy: -88.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.105475 (E_RNA) where: Base-Base interactions energy: -57.278 where: short stacking energy: -21.940 Base-Backbone interact. energy: -0.124 local terms energy: -30.703417 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.705556 Total energy: -51.535266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.535266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.352975 (E_RNA) where: Base-Base interactions energy: -26.055 where: short stacking energy: -12.682 Base-Backbone interact. energy: -0.027 local terms energy: -26.270929 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -4.091 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.818 (S_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: 27 Temperature: 1.866667 Total energy: -38.306622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.306622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.738152 (E_RNA) where: Base-Base interactions energy: -26.567 where: short stacking energy: -13.324 Base-Backbone interact. energy: -0.021 local terms energy: -13.149931 where: bonds (distance) C4'-P energy: -1.213 bonds (distance) P-C4' energy: -1.317 flat angles C4'-P-C4' energy: -3.893 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 2.027778 Total energy: -29.200008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.200008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.870570 (E_RNA) where: Base-Base interactions energy: -12.084 where: short stacking energy: -3.222 Base-Backbone interact. energy: -0.046 local terms energy: -19.740368 where: bonds (distance) C4'-P energy: -4.504 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -3.995 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 2.188889 Total energy: -30.802146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.802146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.611550 (E_RNA) where: Base-Base interactions energy: -20.548 where: short stacking energy: -5.151 Base-Backbone interact. energy: 2.069 local terms energy: -14.132876 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: 1.100 flat angles P-C4'-P energy: -0.085 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 2.350000 Total energy: -30.452417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.452417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.371847 (E_RNA) where: Base-Base interactions energy: -15.567 where: short stacking energy: -4.954 Base-Backbone interact. energy: -0.119 local terms energy: -20.685422 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -5.469 flat angles C4'-P-C4' energy: -6.379 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 5.919 (S_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: 28 Temperature: 0.900000 Total energy: -121.176554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.176554 (E_RNA) where: Base-Base interactions energy: -84.729 where: short stacking energy: -34.466 Base-Backbone interact. energy: -1.021 local terms energy: -35.426660 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 1.061111 Total energy: -118.777644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.777644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.822178 (E_RNA) where: Base-Base interactions energy: -81.779 where: short stacking energy: -33.598 Base-Backbone interact. energy: -2.486 local terms energy: -34.557515 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.016 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.222222 Total energy: -113.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943212 (E_RNA) where: Base-Base interactions energy: -78.497 where: short stacking energy: -32.790 Base-Backbone interact. energy: -1.216 local terms energy: -34.229714 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -6.063 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.383333 Total energy: -108.706106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.706106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.706106 (E_RNA) where: Base-Base interactions energy: -75.096 where: short stacking energy: -30.822 Base-Backbone interact. energy: 0.874 local terms energy: -34.483177 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.544444 Total energy: -102.102773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.102773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.134307 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.001 local terms energy: -34.846575 where: bonds (distance) C4'-P energy: -5.254 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -8.529 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: 9 ===================================== Write number: 28 Temperature: 1.705556 Total energy: -58.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.612682 (E_RNA) where: Base-Base interactions energy: -45.064 where: short stacking energy: -18.772 Base-Backbone interact. energy: -0.653 local terms energy: -14.896368 where: bonds (distance) C4'-P energy: 0.762 bonds (distance) P-C4' energy: -6.244 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -0.041 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.866667 Total energy: -32.481149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.481149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.942124 (E_RNA) where: Base-Base interactions energy: -27.174 where: short stacking energy: -22.793 Base-Backbone interact. energy: -0.287 local terms energy: -8.481655 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -0.850 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: 5.493 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 3.461 (S_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: 28 Temperature: 2.027778 Total energy: -22.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.090494 (E_RNA) where: Base-Base interactions energy: -13.159 where: short stacking energy: -4.036 Base-Backbone interact. energy: -0.113 local terms energy: -11.818596 where: bonds (distance) C4'-P energy: -1.304 bonds (distance) P-C4' energy: -2.161 flat angles C4'-P-C4' energy: -5.365 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 2.188889 Total energy: -32.806256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.806256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.389381 (E_RNA) where: Base-Base interactions energy: -17.476 where: short stacking energy: -6.531 Base-Backbone interact. energy: -0.040 local terms energy: -17.872841 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -1.510 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 2.350000 Total energy: -25.777526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.777526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.272691 (E_RNA) where: Base-Base interactions energy: -9.109 where: short stacking energy: -7.997 Base-Backbone interact. energy: -0.002 local terms energy: -22.162601 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -0.982 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -119.215662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.215662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.215662 (E_RNA) where: Base-Base interactions energy: -82.046 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.003 local terms energy: -37.166804 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 1.061111 Total energy: -119.803601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.803601 (E_RNA) where: Base-Base interactions energy: -85.592 where: short stacking energy: -34.301 Base-Backbone interact. energy: -1.403 local terms energy: -32.808867 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.222222 Total energy: -112.341146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.341146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.341146 (E_RNA) where: Base-Base interactions energy: -75.368 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.000 local terms energy: -36.973016 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.410 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.383333 Total energy: -104.918762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.918762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929636 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -31.682 Base-Backbone interact. energy: -0.010 local terms energy: -34.397815 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -8.977 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: 2 ===================================== Write number: 29 Temperature: 1.544444 Total energy: -93.203217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.203217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283780 (E_RNA) where: Base-Base interactions energy: -64.821 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.064 local terms energy: -28.398814 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -3.456 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: 9 ===================================== Write number: 29 Temperature: 1.705556 Total energy: -50.103457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.103457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.035986 (E_RNA) where: Base-Base interactions energy: -35.583 where: short stacking energy: -9.364 Base-Backbone interact. energy: -0.071 local terms energy: -15.382150 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: 0.389 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.933 (S_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: 29 Temperature: 1.866667 Total energy: -66.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.692121 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -18.391 Base-Backbone interact. energy: -0.010 local terms energy: -15.281351 where: bonds (distance) C4'-P energy: -4.296 bonds (distance) P-C4' energy: -2.783 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -0.403 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 2.027778 Total energy: -26.383156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.383156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.084458 (E_RNA) where: Base-Base interactions energy: -21.175 where: short stacking energy: -10.227 Base-Backbone interact. energy: 0.668 local terms energy: -10.577301 where: bonds (distance) C4'-P energy: -2.219 bonds (distance) P-C4' energy: -4.033 flat angles C4'-P-C4' energy: -2.760 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 4.701 (S_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: 29 Temperature: 2.188889 Total energy: -26.759829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.759829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.231726 (E_RNA) where: Base-Base interactions energy: -12.332 where: short stacking energy: -9.128 Base-Backbone interact. energy: -0.128 local terms energy: -21.771558 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -5.633 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 2.350000 Total energy: -30.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.258582 (E_RNA) where: Base-Base interactions energy: -14.148 where: short stacking energy: -5.979 Base-Backbone interact. energy: 0.444 local terms energy: -18.554874 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -6.106 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -0.444 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -122.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211638 (E_RNA) where: Base-Base interactions energy: -84.360 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.289 local terms energy: -37.562638 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -8.891 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: 1 ===================================== Write number: 30 Temperature: 1.061111 Total energy: -116.436624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.436624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.436624 (E_RNA) where: Base-Base interactions energy: -82.222 where: short stacking energy: -30.252 Base-Backbone interact. energy: -0.176 local terms energy: -34.039040 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -3.162 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.222222 Total energy: -111.576942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.576942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.576942 (E_RNA) where: Base-Base interactions energy: -75.868 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.000 local terms energy: -35.708845 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.651 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.383333 Total energy: -106.018758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.018758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039879 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.074 local terms energy: -32.365513 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -7.743 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: 2 ===================================== Write number: 30 Temperature: 1.544444 Total energy: -97.384489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.384489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.408572 (E_RNA) where: Base-Base interactions energy: -64.335 where: short stacking energy: -25.369 Base-Backbone interact. energy: -0.100 local terms energy: -32.974135 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -3.950 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: 9 ===================================== Write number: 30 Temperature: 1.705556 Total energy: -44.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.015165 (E_RNA) where: Base-Base interactions energy: -27.634 where: short stacking energy: -16.361 Base-Backbone interact. energy: -0.222 local terms energy: -17.159200 where: bonds (distance) C4'-P energy: -1.722 bonds (distance) P-C4' energy: -3.548 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.866667 Total energy: -51.816425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.816425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.379075 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -17.027 Base-Backbone interact. energy: -0.009 local terms energy: -21.958412 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -0.931 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 2.563 (S_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: 30 Temperature: 2.027778 Total energy: -48.203964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.203964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.025138 (E_RNA) where: Base-Base interactions energy: -23.371 where: short stacking energy: -16.097 Base-Backbone interact. energy: -0.684 local terms energy: -25.971085 where: bonds (distance) C4'-P energy: -5.022 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 1.821 (S_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: 30 Temperature: 2.188889 Total energy: -30.556993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.556993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.251578 (E_RNA) where: Base-Base interactions energy: -16.812 where: short stacking energy: -14.446 Base-Backbone interact. energy: -0.000 local terms energy: -22.439127 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -2.108 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 2.350000 Total energy: -37.726475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.726475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.752962 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -8.048 Base-Backbone interact. energy: -0.163 local terms energy: -7.339223 where: bonds (distance) C4'-P energy: -3.519 bonds (distance) P-C4' energy: -3.684 flat angles C4'-P-C4' energy: 1.983 flat angles P-C4'-P energy: -1.729 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -122.775106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.775106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.775106 (E_RNA) where: Base-Base interactions energy: -84.557 where: short stacking energy: -34.398 Base-Backbone interact. energy: -1.599 local terms energy: -36.619115 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 1.061111 Total energy: -118.311594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.311594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.311594 (E_RNA) where: Base-Base interactions energy: -81.985 where: short stacking energy: -33.815 Base-Backbone interact. energy: -0.986 local terms energy: -35.341255 where: bonds (distance) C4'-P energy: -4.839 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 1.222222 Total energy: -108.214214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.214214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.219171 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -31.527 Base-Backbone interact. energy: -1.192 local terms energy: -31.534462 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -4.648 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -7.254 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: 31 Temperature: 1.383333 Total energy: -103.392427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.443762 (E_RNA) where: Base-Base interactions energy: -71.895 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.006 local terms energy: -31.542873 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -5.391 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.544444 Total energy: -99.542017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.542017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.632931 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.089 local terms energy: -28.140074 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -8.780 flat angles C4'-P-C4' energy: -5.025 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.705556 Total energy: -57.061076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.061076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.040575 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -20.654 Base-Backbone interact. energy: -0.045 local terms energy: -31.270251 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 2.979 (S_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: 31 Temperature: 1.866667 Total energy: -69.920134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.920134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.509257 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -22.574 Base-Backbone interact. energy: -0.006 local terms energy: -15.741819 where: bonds (distance) C4'-P energy: -2.322 bonds (distance) P-C4' energy: -3.918 flat angles C4'-P-C4' energy: -3.792 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 2.027778 Total energy: -35.979297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.979297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.570494 (E_RNA) where: Base-Base interactions energy: -21.519 where: short stacking energy: -4.933 Base-Backbone interact. energy: 0.515 local terms energy: -19.566492 where: bonds (distance) C4'-P energy: -2.927 bonds (distance) P-C4' energy: -4.712 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 2.188889 Total energy: -31.032088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.032088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.160742 (E_RNA) where: Base-Base interactions energy: -11.805 where: short stacking energy: -5.368 Base-Backbone interact. energy: -0.085 local terms energy: -21.270749 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -3.230 flat angles P-C4'-P energy: 0.595 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 2.350000 Total energy: -23.700610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.700610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.598007 (E_RNA) where: Base-Base interactions energy: -10.169 where: short stacking energy: -2.335 Base-Backbone interact. energy: 1.926 local terms energy: -23.355299 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 7.897 (S_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: 32 Temperature: 0.900000 Total energy: -121.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.248005 (E_RNA) where: Base-Base interactions energy: -84.342 where: short stacking energy: -35.749 Base-Backbone interact. energy: -0.001 local terms energy: -36.904757 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -9.070 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: 1 ===================================== Write number: 32 Temperature: 1.061111 Total energy: -115.855283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855283 (E_RNA) where: Base-Base interactions energy: -80.133 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.004 local terms energy: -35.719191 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: -0.000 (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: 32 Temperature: 1.222222 Total energy: -107.159067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.159067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.159067 (E_RNA) where: Base-Base interactions energy: -73.108 where: short stacking energy: -30.736 Base-Backbone interact. energy: 0.447 local terms energy: -34.498661 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.614 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: 10 ===================================== Write number: 32 Temperature: 1.383333 Total energy: -105.340784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.340784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363766 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -26.243 Base-Backbone interact. energy: -0.004 local terms energy: -29.070230 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.850 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -3.033 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: 32 Temperature: 1.544444 Total energy: -107.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879613 (E_RNA) where: Base-Base interactions energy: -74.981 where: short stacking energy: -32.787 Base-Backbone interact. energy: -0.046 local terms energy: -32.853203 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.589 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -5.097 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: 32 Temperature: 1.705556 Total energy: -72.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.833422 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -15.690 Base-Backbone interact. energy: -0.045 local terms energy: -26.814011 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -2.883 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.866667 Total energy: -45.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.078549 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -16.581 Base-Backbone interact. energy: -0.012 local terms energy: -1.441383 where: bonds (distance) C4'-P energy: 2.837 bonds (distance) P-C4' energy: 0.574 flat angles C4'-P-C4' energy: -5.469 flat angles P-C4'-P energy: -1.651 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 2.027778 Total energy: -33.047376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.047376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.894830 (E_RNA) where: Base-Base interactions energy: -15.134 where: short stacking energy: -12.462 Base-Backbone interact. energy: -0.011 local terms energy: -23.749977 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -4.030 flat angles C4'-P-C4' energy: -5.048 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 2.188889 Total energy: -21.899006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.899006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.401025 (E_RNA) where: Base-Base interactions energy: -10.572 where: short stacking energy: -6.425 Base-Backbone interact. energy: 0.148 local terms energy: -16.977778 where: bonds (distance) C4'-P energy: -3.399 bonds (distance) P-C4' energy: -4.140 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 2.350000 Total energy: -23.426973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.426973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.178801 (E_RNA) where: Base-Base interactions energy: -13.185 where: short stacking energy: -3.803 Base-Backbone interact. energy: -0.357 local terms energy: -15.636296 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -4.239 flat angles C4'-P-C4' energy: -6.044 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: 5.556 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -115.871182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.871182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.877331 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -31.362 Base-Backbone interact. energy: -0.671 local terms energy: -35.980517 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -8.513 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: 2 ===================================== Write number: 33 Temperature: 1.061111 Total energy: -118.597682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.597682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601604 (E_RNA) where: Base-Base interactions energy: -82.620 where: short stacking energy: -35.264 Base-Backbone interact. energy: -0.530 local terms energy: -35.451964 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.222222 Total energy: -111.838811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.838811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.868743 (E_RNA) where: Base-Base interactions energy: -77.983 where: short stacking energy: -33.219 Base-Backbone interact. energy: -0.356 local terms energy: -33.529240 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -5.564 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.383333 Total energy: -110.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.593213 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.061 local terms energy: -35.248196 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.884 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.544444 Total energy: -94.816054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.058911 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.085 local terms energy: -27.390759 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -1.693 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.705556 Total energy: -36.744704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.744704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.730888 (E_RNA) where: Base-Base interactions energy: -22.902 where: short stacking energy: -12.858 Base-Backbone interact. energy: -0.192 local terms energy: -16.636812 where: bonds (distance) C4'-P energy: -3.904 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -4.209 flat angles P-C4'-P energy: -0.750 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.866667 Total energy: -37.320472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.437839 (E_RNA) where: Base-Base interactions energy: -16.628 where: short stacking energy: -7.531 Base-Backbone interact. energy: -0.208 local terms energy: -24.601941 where: bonds (distance) C4'-P energy: -5.336 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 2.027778 Total energy: -29.252640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.677089 (E_RNA) where: Base-Base interactions energy: -13.479 where: short stacking energy: -5.504 Base-Backbone interact. energy: 0.641 local terms energy: -18.838373 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 2.188889 Total energy: -26.159746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.159746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.330938 (E_RNA) where: Base-Base interactions energy: -13.777 where: short stacking energy: -9.681 Base-Backbone interact. energy: -0.051 local terms energy: -15.502352 where: bonds (distance) C4'-P energy: -2.800 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 2.350000 Total energy: -47.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.550562 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -12.470 Base-Backbone interact. energy: 0.422 local terms energy: -15.797992 where: bonds (distance) C4'-P energy: -4.653 bonds (distance) P-C4' energy: -5.208 flat angles C4'-P-C4' energy: 0.349 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -119.107051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107051 (E_RNA) where: Base-Base interactions energy: -80.074 where: short stacking energy: -32.923 Base-Backbone interact. energy: -2.077 local terms energy: -36.956640 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 1.061111 Total energy: -114.510244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.510244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.521897 (E_RNA) where: Base-Base interactions energy: -78.280 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.687 local terms energy: -35.554400 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.222222 Total energy: -114.647413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.647413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.647413 (E_RNA) where: Base-Base interactions energy: -78.412 where: short stacking energy: -30.528 Base-Backbone interact. energy: -0.610 local terms energy: -35.625809 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.383333 Total energy: -103.662934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.713904 (E_RNA) where: Base-Base interactions energy: -70.953 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.588 local terms energy: -32.172452 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.544444 Total energy: -101.231551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.246184 (E_RNA) where: Base-Base interactions energy: -70.814 where: short stacking energy: -27.345 Base-Backbone interact. energy: -0.186 local terms energy: -30.246548 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -6.295 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.705556 Total energy: -37.050091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.050091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.922120 (E_RNA) where: Base-Base interactions energy: -22.211 where: short stacking energy: -13.092 Base-Backbone interact. energy: -0.189 local terms energy: -16.521957 where: bonds (distance) C4'-P energy: 0.382 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -4.284 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 1.872 (S_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: 34 Temperature: 1.866667 Total energy: -29.798522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.798522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.408656 (E_RNA) where: Base-Base interactions energy: -19.066 where: short stacking energy: -7.245 Base-Backbone interact. energy: -0.065 local terms energy: -13.278361 where: bonds (distance) C4'-P energy: -2.724 bonds (distance) P-C4' energy: -6.474 flat angles C4'-P-C4' energy: -1.737 flat angles P-C4'-P energy: -2.154 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 2.027778 Total energy: -39.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.649916 (E_RNA) where: Base-Base interactions energy: -27.159 where: short stacking energy: -10.240 Base-Backbone interact. energy: -0.090 local terms energy: -13.400899 where: bonds (distance) C4'-P energy: 3.929 bonds (distance) P-C4' energy: -4.879 flat angles C4'-P-C4' energy: -1.694 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 2.188889 Total energy: -23.402752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.402752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.904358 (E_RNA) where: Base-Base interactions energy: -19.305 where: short stacking energy: -7.363 Base-Backbone interact. energy: -0.029 local terms energy: -10.570228 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -0.728 flat angles C4'-P-C4' energy: -4.790 flat angles P-C4'-P energy: -2.193 tors. eta vs tors. theta energy: 3.512 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 2.350000 Total energy: -22.322135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.322135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.157626 (E_RNA) where: Base-Base interactions energy: -7.337 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.001 local terms energy: -19.819999 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: 0.269 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 4.835 (S_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: 35 Temperature: 0.900000 Total energy: -123.245052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.245052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.245052 (E_RNA) where: Base-Base interactions energy: -84.800 where: short stacking energy: -33.615 Base-Backbone interact. energy: -1.574 local terms energy: -36.871695 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 1.061111 Total energy: -116.215536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215536 (E_RNA) where: Base-Base interactions energy: -79.048 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.128 local terms energy: -37.039830 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.222222 Total energy: -109.485806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485806 (E_RNA) where: Base-Base interactions energy: -77.448 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.038 local terms energy: -31.999990 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.383333 Total energy: -106.732465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845036 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.308 local terms energy: -34.878878 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -4.735 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.544444 Total energy: -94.528519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.528519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.528519 (E_RNA) where: Base-Base interactions energy: -67.201 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.079 local terms energy: -27.247644 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -4.703 flat angles P-C4'-P energy: -1.633 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.705556 Total energy: -42.497351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.497351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.363982 (E_RNA) where: Base-Base interactions energy: -25.767 where: short stacking energy: -9.271 Base-Backbone interact. energy: -0.113 local terms energy: -18.483679 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -4.765 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -0.705 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 1.867 (S_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: 35 Temperature: 1.866667 Total energy: -44.231720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.231720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.611563 (E_RNA) where: Base-Base interactions energy: -27.186 where: short stacking energy: -15.913 Base-Backbone interact. energy: -0.007 local terms energy: -18.419011 where: bonds (distance) C4'-P energy: 4.327 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 2.027778 Total energy: -31.364224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.364224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.068994 (E_RNA) where: Base-Base interactions energy: -19.266 where: short stacking energy: -11.400 Base-Backbone interact. energy: -0.479 local terms energy: -14.323258 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -1.390 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -0.289 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 2.188889 Total energy: -30.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.005000 (E_RNA) where: Base-Base interactions energy: -29.477 where: short stacking energy: -9.617 Base-Backbone interact. energy: -0.207 local terms energy: -7.321273 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: 1.470 flat angles C4'-P-C4' energy: -1.415 flat angles P-C4'-P energy: 0.522 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 6.825 (S_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: 35 Temperature: 2.350000 Total energy: -31.342503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.342503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.686124 (E_RNA) where: Base-Base interactions energy: -14.108 where: short stacking energy: -12.917 Base-Backbone interact. energy: -0.467 local terms energy: -22.111330 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -4.516 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -121.299387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.299387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.304914 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.343 local terms energy: -36.403059 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: -9.053 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: 2 ===================================== Write number: 36 Temperature: 1.061111 Total energy: -117.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815508 (E_RNA) where: Base-Base interactions energy: -79.791 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.888 local terms energy: -37.136563 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -5.288 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.222222 Total energy: -111.631231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.631231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.643654 (E_RNA) where: Base-Base interactions energy: -80.503 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.053 local terms energy: -31.087608 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.383333 Total energy: -102.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.020153 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -27.202 Base-Backbone interact. energy: -1.937 local terms energy: -25.459555 where: bonds (distance) C4'-P energy: -5.386 bonds (distance) P-C4' energy: -0.558 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.544444 Total energy: -96.848397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.848397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.918184 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.211 local terms energy: -27.043895 where: bonds (distance) C4'-P energy: -5.104 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -1.313 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.705556 Total energy: -42.682174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.682174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.844495 (E_RNA) where: Base-Base interactions energy: -25.326 where: short stacking energy: -8.937 Base-Backbone interact. energy: -0.008 local terms energy: -20.510372 where: bonds (distance) C4'-P energy: -3.220 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -4.616 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.866667 Total energy: -45.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.038761 (E_RNA) where: Base-Base interactions energy: -28.179 where: short stacking energy: -8.495 Base-Backbone interact. energy: -0.016 local terms energy: -17.843880 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -0.070 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -2.652 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 2.027778 Total energy: -40.828248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.828248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.432166 (E_RNA) where: Base-Base interactions energy: -22.087 where: short stacking energy: -12.507 Base-Backbone interact. energy: -0.099 local terms energy: -20.245744 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: 0.073 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 2.188889 Total energy: -24.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.764645 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -5.282 Base-Backbone interact. energy: -0.129 local terms energy: -21.556705 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -6.553 flat angles P-C4'-P energy: -1.998 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 2.350000 Total energy: -23.474392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.474392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.028605 (E_RNA) where: Base-Base interactions energy: -11.908 where: short stacking energy: -10.511 Base-Backbone interact. energy: -0.096 local terms energy: -18.024627 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -2.479 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -1.228 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -119.965508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.965508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.996414 (E_RNA) where: Base-Base interactions energy: -80.649 where: short stacking energy: -35.128 Base-Backbone interact. energy: -1.203 local terms energy: -38.144442 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 1.061111 Total energy: -118.722411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.722411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.722411 (E_RNA) where: Base-Base interactions energy: -83.689 where: short stacking energy: -34.350 Base-Backbone interact. energy: -1.091 local terms energy: -33.942742 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.222222 Total energy: -116.106961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.221048 (E_RNA) where: Base-Base interactions energy: -78.223 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.721 local terms energy: -37.277613 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.383333 Total energy: -105.117992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.117992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.117992 (E_RNA) where: Base-Base interactions energy: -72.598 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.001 local terms energy: -32.519764 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.113 flat angles C4'-P-C4' energy: -7.198 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: -0.000 (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: 37 Temperature: 1.544444 Total energy: -95.013544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.013544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.094091 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.042 local terms energy: -28.392860 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -5.371 flat angles C4'-P-C4' energy: -4.613 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -6.403 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: 37 Temperature: 1.705556 Total energy: -72.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.984614 (E_RNA) where: Base-Base interactions energy: -53.005 where: short stacking energy: -19.680 Base-Backbone interact. energy: -0.032 local terms energy: -19.947964 where: bonds (distance) C4'-P energy: -1.553 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -5.025 flat angles P-C4'-P energy: -1.252 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.866667 Total energy: -67.630675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.630675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.116505 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -20.342 Base-Backbone interact. energy: -0.146 local terms energy: -19.528850 where: bonds (distance) C4'-P energy: -1.287 bonds (distance) P-C4' energy: -6.679 flat angles C4'-P-C4' energy: -5.068 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 2.027778 Total energy: -29.077443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.589175 (E_RNA) where: Base-Base interactions energy: -15.399 where: short stacking energy: -7.042 Base-Backbone interact. energy: -0.071 local terms energy: -16.119034 where: bonds (distance) C4'-P energy: -2.077 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -1.587 tors. eta vs tors. theta energy: 1.542 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 2.188889 Total energy: -32.945783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.945783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.824237 (E_RNA) where: Base-Base interactions energy: -21.232 where: short stacking energy: -5.777 Base-Backbone interact. energy: 0.229 local terms energy: -12.820765 where: bonds (distance) C4'-P energy: -3.249 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -0.100 flat angles P-C4'-P energy: -1.599 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 2.350000 Total energy: -28.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.084126 (E_RNA) where: Base-Base interactions energy: -15.696 where: short stacking energy: -9.003 Base-Backbone interact. energy: -0.005 local terms energy: -19.383148 where: bonds (distance) C4'-P energy: -4.656 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -3.502 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -121.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.663040 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.000 local terms energy: -35.137710 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 1.061111 Total energy: -116.279356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.279356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.281668 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -30.501 Base-Backbone interact. energy: -1.610 local terms energy: -35.205834 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.757 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: 38 Temperature: 1.222222 Total energy: -108.790885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.790885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824945 (E_RNA) where: Base-Base interactions energy: -78.081 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.041 local terms energy: -30.702943 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.106 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.383333 Total energy: -105.769004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.769004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.796255 (E_RNA) where: Base-Base interactions energy: -73.069 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.004 local terms energy: -32.723552 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.694 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.544444 Total energy: -96.905816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.905816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.905816 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -25.010 Base-Backbone interact. energy: -0.125 local terms energy: -31.859855 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.705556 Total energy: -85.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.140406 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -23.090 Base-Backbone interact. energy: 0.752 local terms energy: -26.920432 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -4.357 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.866667 Total energy: -35.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.889184 (E_RNA) where: Base-Base interactions energy: -16.501 where: short stacking energy: -3.819 Base-Backbone interact. energy: 0.505 local terms energy: -21.893686 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: 3.184 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 2.027778 Total energy: -22.030249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.030249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -23.312218 (E_RNA) where: Base-Base interactions energy: -16.881 where: short stacking energy: -6.062 Base-Backbone interact. energy: 1.095 local terms energy: -7.526572 where: bonds (distance) C4'-P energy: -5.128 bonds (distance) P-C4' energy: -4.250 flat angles C4'-P-C4' energy: -4.132 flat angles P-C4'-P energy: 3.713 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 2.188889 Total energy: -22.235991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.235991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.436071 (E_RNA) where: Base-Base interactions energy: -8.138 where: short stacking energy: -8.138 Base-Backbone interact. energy: -0.334 local terms energy: -19.964409 where: bonds (distance) C4'-P energy: -1.702 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 2.350000 Total energy: -24.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.764909 (E_RNA) where: Base-Base interactions energy: -13.362 where: short stacking energy: -4.209 Base-Backbone interact. energy: -0.070 local terms energy: -12.332842 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -1.934 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -120.799678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.799678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.952728 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.000 local terms energy: -39.662106 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 1.061111 Total energy: -119.866431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.866431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.866431 (E_RNA) where: Base-Base interactions energy: -81.288 where: short stacking energy: -32.540 Base-Backbone interact. energy: -1.895 local terms energy: -36.684324 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.222222 Total energy: -112.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.591424 (E_RNA) where: Base-Base interactions energy: -78.056 where: short stacking energy: -30.527 Base-Backbone interact. energy: -1.062 local terms energy: -33.473435 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -4.232 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.383333 Total energy: -115.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.643895 (E_RNA) where: Base-Base interactions energy: -77.768 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.068 local terms energy: -37.807980 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.700 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.544444 Total energy: -102.374541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.374541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455726 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.335 local terms energy: -29.612300 where: bonds (distance) C4'-P energy: -4.209 bonds (distance) P-C4' energy: -6.941 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -7.220 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: 39 Temperature: 1.705556 Total energy: -81.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.699676 (E_RNA) where: Base-Base interactions energy: -52.645 where: short stacking energy: -16.660 Base-Backbone interact. energy: -0.097 local terms energy: -28.958327 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -3.670 flat angles C4'-P-C4' energy: -6.860 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.866667 Total energy: -33.143321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.143321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.272209 (E_RNA) where: Base-Base interactions energy: -14.462 where: short stacking energy: -1.728 Base-Backbone interact. energy: -0.099 local terms energy: -19.711368 where: bonds (distance) C4'-P energy: -4.234 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -1.214 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 2.027778 Total energy: -35.679531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.679531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.851562 (E_RNA) where: Base-Base interactions energy: -31.467 where: short stacking energy: -10.517 Base-Backbone interact. energy: 4.337 local terms energy: -12.722065 where: bonds (distance) C4'-P energy: -4.888 bonds (distance) P-C4' energy: -0.176 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -0.185 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 2.188889 Total energy: -39.722603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.722603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.168072 (E_RNA) where: Base-Base interactions energy: -17.212 where: short stacking energy: -1.299 Base-Backbone interact. energy: -0.019 local terms energy: -26.937881 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -5.017 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 2.350000 Total energy: -26.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.986405 (E_RNA) where: Base-Base interactions energy: -21.860 where: short stacking energy: -7.991 Base-Backbone interact. energy: -0.037 local terms energy: -12.089326 where: bonds (distance) C4'-P energy: -1.809 bonds (distance) P-C4' energy: -5.175 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -124.800793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.823328 (E_RNA) where: Base-Base interactions energy: -84.261 where: short stacking energy: -34.256 Base-Backbone interact. energy: -1.243 local terms energy: -39.319482 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 1.061111 Total energy: -123.841452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.841452 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -35.627 Base-Backbone interact. energy: -1.003 local terms energy: -36.012836 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.892 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: -0.000 (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: 40 Temperature: 1.222222 Total energy: -112.075939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.075939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178871 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.814 local terms energy: -35.908376 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.383333 Total energy: -104.035397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.035397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066320 (E_RNA) where: Base-Base interactions energy: -72.036 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.001 local terms energy: -32.029410 where: bonds (distance) C4'-P energy: -3.814 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -6.962 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: 4 ===================================== Write number: 40 Temperature: 1.544444 Total energy: -102.254219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.254219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437111 (E_RNA) where: Base-Base interactions energy: -72.044 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.072 local terms energy: -30.320570 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -6.444 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.705556 Total energy: -53.071999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.071999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.633052 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -13.642 Base-Backbone interact. energy: -0.011 local terms energy: -14.651092 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -0.934 flat angles P-C4'-P energy: -1.245 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.866667 Total energy: -34.022510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.428762 (E_RNA) where: Base-Base interactions energy: -15.272 where: short stacking energy: -4.166 Base-Backbone interact. energy: -0.046 local terms energy: -20.109970 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -5.122 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 1.406 (S_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: 2.027778 Total energy: -26.662595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.662595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.383588 (E_RNA) where: Base-Base interactions energy: -8.727 where: short stacking energy: -3.550 Base-Backbone interact. energy: -0.479 local terms energy: -20.177392 where: bonds (distance) C4'-P energy: -4.169 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: 3.117 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 2.188889 Total energy: -31.626190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.626190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.428397 (E_RNA) where: Base-Base interactions energy: -12.161 where: short stacking energy: -9.733 Base-Backbone interact. energy: -0.013 local terms energy: -23.255299 where: bonds (distance) C4'-P energy: -3.937 bonds (distance) P-C4' energy: -3.217 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 3.802 (S_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: 2.350000 Total energy: -35.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.737829 (E_RNA) where: Base-Base interactions energy: -28.799 where: short stacking energy: -16.496 Base-Backbone interact. energy: 0.254 local terms energy: -9.193191 where: bonds (distance) C4'-P energy: -0.283 bonds (distance) P-C4' energy: -1.307 flat angles C4'-P-C4' energy: -0.726 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -125.505086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.584584 (E_RNA) where: Base-Base interactions energy: -83.744 where: short stacking energy: -33.463 Base-Backbone interact. energy: -1.572 local terms energy: -40.268603 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 1.061111 Total energy: -117.797524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.797524 (E_RNA) where: Base-Base interactions energy: -80.439 where: short stacking energy: -32.723 Base-Backbone interact. energy: -0.015 local terms energy: -37.343553 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.222222 Total energy: -112.217629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.217629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.228200 (E_RNA) where: Base-Base interactions energy: -77.142 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.007 local terms energy: -35.079073 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.383333 Total energy: -103.459009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.459009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.495247 (E_RNA) where: Base-Base interactions energy: -71.722 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.491 local terms energy: -31.281664 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.775 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -5.606 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: 1 ===================================== Write number: 41 Temperature: 1.544444 Total energy: -94.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.518252 (E_RNA) where: Base-Base interactions energy: -65.525 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.112 local terms energy: -28.881733 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: -0.000 (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: 41 Temperature: 1.705556 Total energy: -57.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.588770 (E_RNA) where: Base-Base interactions energy: -32.770 where: short stacking energy: -10.658 Base-Backbone interact. energy: -0.122 local terms energy: -24.696818 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -4.421 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.866667 Total energy: -61.724408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.724408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.077000 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -15.455 Base-Backbone interact. energy: -0.105 local terms energy: -25.321714 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -1.854 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 2.027778 Total energy: -45.616030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.616030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.614404 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -14.135 Base-Backbone interact. energy: -0.544 local terms energy: -13.168197 where: bonds (distance) C4'-P energy: -4.294 bonds (distance) P-C4' energy: -0.117 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 2.188889 Total energy: -39.490928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.490928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.577706 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -9.476 Base-Backbone interact. energy: 0.955 local terms energy: -8.012420 where: bonds (distance) C4'-P energy: 3.953 bonds (distance) P-C4' energy: -5.495 flat angles C4'-P-C4' energy: -2.597 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 2.350000 Total energy: -23.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.002011 (E_RNA) where: Base-Base interactions energy: -13.246 where: short stacking energy: -9.242 Base-Backbone interact. energy: -0.086 local terms energy: -15.670659 where: bonds (distance) C4'-P energy: -2.293 bonds (distance) P-C4' energy: -5.688 flat angles C4'-P-C4' energy: -3.701 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 5.567 (S_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: 42 Temperature: 0.900000 Total energy: -119.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.096885 (E_RNA) where: Base-Base interactions energy: -80.998 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.012 local terms energy: -38.086771 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 1.061111 Total energy: -116.913194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.913194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.913194 (E_RNA) where: Base-Base interactions energy: -80.370 where: short stacking energy: -34.436 Base-Backbone interact. energy: -0.004 local terms energy: -36.538775 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.222222 Total energy: -112.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.442597 (E_RNA) where: Base-Base interactions energy: -80.839 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.476 local terms energy: -31.127374 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -3.802 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -7.476 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.383333 Total energy: -100.129327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.162151 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.227 local terms energy: -26.813282 where: bonds (distance) C4'-P energy: -4.185 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.003 flat angles P-C4'-P energy: -3.223 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.544444 Total energy: -67.736756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.736756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.357815 (E_RNA) where: Base-Base interactions energy: -40.065 where: short stacking energy: -23.294 Base-Backbone interact. energy: -0.007 local terms energy: -28.285269 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -4.649 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.705556 Total energy: -39.685468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.685468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.326698 (E_RNA) where: Base-Base interactions energy: -25.395 where: short stacking energy: -12.557 Base-Backbone interact. energy: -0.749 local terms energy: -20.182732 where: bonds (distance) C4'-P energy: -4.242 bonds (distance) P-C4' energy: -6.869 flat angles C4'-P-C4' energy: -6.023 flat angles P-C4'-P energy: -2.475 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.866667 Total energy: -43.216256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.216256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.497469 (E_RNA) where: Base-Base interactions energy: -24.821 where: short stacking energy: -16.824 Base-Backbone interact. energy: -0.050 local terms energy: -22.626773 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -4.123 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 2.027778 Total energy: -25.693391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.693391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.422819 (E_RNA) where: Base-Base interactions energy: -10.190 where: short stacking energy: -3.048 Base-Backbone interact. energy: -0.050 local terms energy: -18.182103 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -1.680 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 2.188889 Total energy: -27.080640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.080640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.938833 (E_RNA) where: Base-Base interactions energy: -12.074 where: short stacking energy: -5.617 Base-Backbone interact. energy: -0.189 local terms energy: -18.675845 where: bonds (distance) C4'-P energy: -4.941 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.203 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 2.350000 Total energy: -19.445067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.445067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.240974 (E_RNA) where: Base-Base interactions energy: -3.712 where: short stacking energy: 0.069 Base-Backbone interact. energy: -0.007 local terms energy: -20.522785 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -2.255 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -121.670235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.678981 (E_RNA) where: Base-Base interactions energy: -84.661 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.000 local terms energy: -37.017765 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.132 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 1.061111 Total energy: -117.881906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.881906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.881906 (E_RNA) where: Base-Base interactions energy: -87.426 where: short stacking energy: -35.701 Base-Backbone interact. energy: -0.002 local terms energy: -30.453999 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -1.564 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: -0.000 (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: 43 Temperature: 1.222222 Total energy: -112.473799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.473799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486364 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.622 local terms energy: -36.408066 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.383333 Total energy: -107.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.856427 (E_RNA) where: Base-Base interactions energy: -80.144 where: short stacking energy: -30.253 Base-Backbone interact. energy: 0.118 local terms energy: -27.830768 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -6.456 flat angles C4'-P-C4' energy: -5.579 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.544444 Total energy: -54.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.319523 (E_RNA) where: Base-Base interactions energy: -30.127 where: short stacking energy: -10.305 Base-Backbone interact. energy: -0.144 local terms energy: -28.048844 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.705556 Total energy: -40.302758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.302758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.502409 (E_RNA) where: Base-Base interactions energy: -22.480 where: short stacking energy: -10.190 Base-Backbone interact. energy: -0.116 local terms energy: -20.905892 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: 5.197 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.866667 Total energy: -46.933923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.933923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.215382 (E_RNA) where: Base-Base interactions energy: -28.994 where: short stacking energy: -13.133 Base-Backbone interact. energy: -0.198 local terms energy: -21.023906 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -3.298 flat angles C4'-P-C4' energy: -3.975 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 2.027778 Total energy: -36.583235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.583235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.946542 (E_RNA) where: Base-Base interactions energy: -19.824 where: short stacking energy: -6.972 Base-Backbone interact. energy: -0.134 local terms energy: -21.988248 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -3.650 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -1.348 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 2.188889 Total energy: -26.828825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.828825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.992449 (E_RNA) where: Base-Base interactions energy: -15.743 where: short stacking energy: -7.477 Base-Backbone interact. energy: -0.379 local terms energy: -13.870162 where: bonds (distance) C4'-P energy: -3.291 bonds (distance) P-C4' energy: -3.952 flat angles C4'-P-C4' energy: -1.464 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 2.350000 Total energy: -24.921430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.921430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.435391 (E_RNA) where: Base-Base interactions energy: -15.146 where: short stacking energy: -13.167 Base-Backbone interact. energy: -0.151 local terms energy: -19.137516 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -3.734 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -1.659 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -121.092163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.092163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.092163 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.505 local terms energy: -36.580082 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.764 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.061111 Total energy: -114.734570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.734570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.734570 (E_RNA) where: Base-Base interactions energy: -82.842 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.009 local terms energy: -31.883209 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: -0.000 (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: 44 Temperature: 1.222222 Total energy: -107.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.414461 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.003 local terms energy: -32.513665 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.383333 Total energy: -102.167430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.167430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.167430 (E_RNA) where: Base-Base interactions energy: -73.390 where: short stacking energy: -24.065 Base-Backbone interact. energy: 0.009 local terms energy: -28.786712 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -3.007 tors. eta vs tors. theta energy: -4.227 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.544444 Total energy: -101.340959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.410946 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -22.633 Base-Backbone interact. energy: -0.000 local terms energy: -35.739151 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.693 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.705556 Total energy: -39.500381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.390393 (E_RNA) where: Base-Base interactions energy: -16.878 where: short stacking energy: -8.116 Base-Backbone interact. energy: -0.016 local terms energy: -24.495753 where: bonds (distance) C4'-P energy: -4.554 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.866667 Total energy: -50.835221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.835221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.442268 (E_RNA) where: Base-Base interactions energy: -30.351 where: short stacking energy: -12.930 Base-Backbone interact. energy: -0.001 local terms energy: -24.090460 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -1.758 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 3.607 (S_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: 44 Temperature: 2.027778 Total energy: -32.881298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.881298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.138960 (E_RNA) where: Base-Base interactions energy: -17.703 where: short stacking energy: -14.870 Base-Backbone interact. energy: 0.749 local terms energy: -21.184482 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -2.435 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 2.188889 Total energy: -29.207594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.207594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.346463 (E_RNA) where: Base-Base interactions energy: -16.257 where: short stacking energy: -16.257 Base-Backbone interact. energy: -0.005 local terms energy: -18.084543 where: bonds (distance) C4'-P energy: -2.513 bonds (distance) P-C4' energy: -6.322 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 2.350000 Total energy: -21.244487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.244487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.628874 (E_RNA) where: Base-Base interactions energy: -15.783 where: short stacking energy: -5.529 Base-Backbone interact. energy: -0.114 local terms energy: -10.731806 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: 1.417 flat angles P-C4'-P energy: 2.010 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 5.384 (S_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: 45 Temperature: 0.900000 Total energy: -121.784014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.800854 (E_RNA) where: Base-Base interactions energy: -84.122 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.622 local terms energy: -37.057624 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.386 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -7.841 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: 2 ===================================== Write number: 45 Temperature: 1.061111 Total energy: -119.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.436401 (E_RNA) where: Base-Base interactions energy: -80.952 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.586 local terms energy: -37.898515 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.222222 Total energy: -113.469885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.469885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.582369 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.996 local terms energy: -30.262232 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -4.845 flat angles C4'-P-C4' energy: -6.238 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.383333 Total energy: -106.047981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.047981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.151527 (E_RNA) where: Base-Base interactions energy: -76.147 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.395 local terms energy: -29.610085 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -4.988 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.544444 Total energy: -90.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.582373 (E_RNA) where: Base-Base interactions energy: -64.337 where: short stacking energy: -22.968 Base-Backbone interact. energy: -0.796 local terms energy: -25.449753 where: bonds (distance) C4'-P energy: -5.527 bonds (distance) P-C4' energy: -5.839 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.705556 Total energy: -67.321524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.321524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.536654 (E_RNA) where: Base-Base interactions energy: -43.568 where: short stacking energy: -15.473 Base-Backbone interact. energy: -0.010 local terms energy: -23.959158 where: bonds (distance) C4'-P energy: -5.846 bonds (distance) P-C4' energy: -5.864 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -1.975 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.866667 Total energy: -40.139376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.139376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.393687 (E_RNA) where: Base-Base interactions energy: -19.952 where: short stacking energy: -12.847 Base-Backbone interact. energy: -0.151 local terms energy: -25.291551 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -5.858 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 2.027778 Total energy: -26.954569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.954569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.172712 (E_RNA) where: Base-Base interactions energy: -14.331 where: short stacking energy: -8.592 Base-Backbone interact. energy: -0.107 local terms energy: -16.734757 where: bonds (distance) C4'-P energy: -3.357 bonds (distance) P-C4' energy: -4.562 flat angles C4'-P-C4' energy: -5.249 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 2.188889 Total energy: -34.153178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.618956 (E_RNA) where: Base-Base interactions energy: -13.990 where: short stacking energy: -8.974 Base-Backbone interact. energy: -0.025 local terms energy: -25.604087 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 2.350000 Total energy: -28.478657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.478657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.036794 (E_RNA) where: Base-Base interactions energy: -14.578 where: short stacking energy: -14.247 Base-Backbone interact. energy: -0.020 local terms energy: -18.439374 where: bonds (distance) C4'-P energy: -4.861 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -4.483 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 4.558 (S_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: -121.953105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.953105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.953199 (E_RNA) where: Base-Base interactions energy: -81.681 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.000 local terms energy: -40.272519 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 1.061111 Total energy: -115.291307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.291307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305626 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.006 local terms energy: -35.503118 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.222222 Total energy: -113.119438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.145544 (E_RNA) where: Base-Base interactions energy: -79.058 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.511 local terms energy: -33.576711 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -6.411 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: 5 ===================================== Write number: 46 Temperature: 1.383333 Total energy: -107.573706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.573706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.585176 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.830 local terms energy: -29.302277 where: bonds (distance) C4'-P energy: -2.720 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -5.372 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -6.797 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: 6 ===================================== Write number: 46 Temperature: 1.544444 Total energy: -102.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.065679 (E_RNA) where: Base-Base interactions energy: -68.808 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.141 local terms energy: -33.116382 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.705556 Total energy: -100.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288263 (E_RNA) where: Base-Base interactions energy: -70.956 where: short stacking energy: -30.900 Base-Backbone interact. energy: -0.000 local terms energy: -29.332073 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.866667 Total energy: -44.947418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.947418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.456309 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -19.267 Base-Backbone interact. energy: -0.001 local terms energy: -16.707579 where: bonds (distance) C4'-P energy: -4.933 bonds (distance) P-C4' energy: -6.182 flat angles C4'-P-C4' energy: -3.687 flat angles P-C4'-P energy: 0.318 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 2.027778 Total energy: -29.092049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.092049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.872835 (E_RNA) where: Base-Base interactions energy: -20.521 where: short stacking energy: -12.071 Base-Backbone interact. energy: -0.711 local terms energy: -12.640965 where: bonds (distance) C4'-P energy: -1.882 bonds (distance) P-C4' energy: -4.770 flat angles C4'-P-C4' energy: -3.632 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 4.781 (S_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: 46 Temperature: 2.188889 Total energy: -21.356320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.356320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.746112 (E_RNA) where: Base-Base interactions energy: -11.967 where: short stacking energy: -10.620 Base-Backbone interact. energy: 0.217 local terms energy: -14.995555 where: bonds (distance) C4'-P energy: -2.980 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -3.590 flat angles P-C4'-P energy: -0.418 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 2.350000 Total energy: -22.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.885815 (E_RNA) where: Base-Base interactions energy: -9.764 where: short stacking energy: -7.974 Base-Backbone interact. energy: -0.011 local terms energy: -16.111442 where: bonds (distance) C4'-P energy: -4.868 bonds (distance) P-C4' energy: -3.741 flat angles C4'-P-C4' energy: -4.881 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 3.009 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -118.660913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.660913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.660913 (E_RNA) where: Base-Base interactions energy: -84.081 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.223 local terms energy: -34.357170 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.061111 Total energy: -113.892734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.892734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.895339 (E_RNA) where: Base-Base interactions energy: -78.005 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.196 local terms energy: -35.694838 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -5.956 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: 47 Temperature: 1.222222 Total energy: -110.214286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.214286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.297939 (E_RNA) where: Base-Base interactions energy: -78.618 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.830 local terms energy: -30.849554 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.005 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.383333 Total energy: -106.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.982092 (E_RNA) where: Base-Base interactions energy: -73.881 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.691 local terms energy: -32.410388 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -5.248 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.544444 Total energy: -110.483532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.483532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483532 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -35.007 Base-Backbone interact. energy: -0.001 local terms energy: -34.794559 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.705556 Total energy: -38.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.220624 (E_RNA) where: Base-Base interactions energy: -16.962 where: short stacking energy: -10.173 Base-Backbone interact. energy: -0.116 local terms energy: -23.142616 where: bonds (distance) C4'-P energy: -4.525 bonds (distance) P-C4' energy: -6.677 flat angles C4'-P-C4' energy: -6.283 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.866667 Total energy: -84.933705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.933705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.955168 (E_RNA) where: Base-Base interactions energy: -65.434 where: short stacking energy: -24.870 Base-Backbone interact. energy: -0.002 local terms energy: -19.518325 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -1.902 flat angles C4'-P-C4' energy: -2.951 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -4.869 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: 9 ===================================== Write number: 47 Temperature: 2.027778 Total energy: -53.382418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.382418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.635612 (E_RNA) where: Base-Base interactions energy: -30.459 where: short stacking energy: -12.054 Base-Backbone interact. energy: -0.683 local terms energy: -23.493418 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -1.323 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 2.188889 Total energy: -28.807317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.807317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.526959 (E_RNA) where: Base-Base interactions energy: -13.541 where: short stacking energy: -6.485 Base-Backbone interact. energy: -0.116 local terms energy: -17.869793 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -4.160 flat angles C4'-P-C4' energy: -7.029 flat angles P-C4'-P energy: 1.866 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 2.350000 Total energy: -31.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.492369 (E_RNA) where: Base-Base interactions energy: -20.656 where: short stacking energy: -8.096 Base-Backbone interact. energy: -1.015 local terms energy: -13.821968 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -5.212 flat angles C4'-P-C4' energy: -1.099 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -120.566772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597763 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -29.373 Base-Backbone interact. energy: -1.067 local terms energy: -36.388912 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 1.061111 Total energy: -118.611300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.611300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.611300 (E_RNA) where: Base-Base interactions energy: -83.248 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.001 local terms energy: -35.361723 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.222222 Total energy: -114.757503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.769279 (E_RNA) where: Base-Base interactions energy: -78.703 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.121 local terms energy: -35.945353 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.383333 Total energy: -104.311888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.311888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.482850 (E_RNA) where: Base-Base interactions energy: -74.944 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.195 local terms energy: -29.344470 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.544444 Total energy: -52.086642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.086642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.349262 (E_RNA) where: Base-Base interactions energy: -28.043 where: short stacking energy: -15.777 Base-Backbone interact. energy: -0.013 local terms energy: -26.292700 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.705556 Total energy: -33.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.565859 (E_RNA) where: Base-Base interactions energy: -21.212 where: short stacking energy: -16.062 Base-Backbone interact. energy: -0.112 local terms energy: -15.241336 where: bonds (distance) C4'-P energy: -2.542 bonds (distance) P-C4' energy: -4.354 flat angles C4'-P-C4' energy: -3.666 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 2.782 (S_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: 1.866667 Total energy: -34.124523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.124523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.117098 (E_RNA) where: Base-Base interactions energy: -18.978 where: short stacking energy: -14.946 Base-Backbone interact. energy: -0.281 local terms energy: -17.857914 where: bonds (distance) C4'-P energy: 0.307 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.951 flat angles P-C4'-P energy: -0.254 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 2.027778 Total energy: -27.363295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.363295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.919077 (E_RNA) where: Base-Base interactions energy: -19.420 where: short stacking energy: -7.055 Base-Backbone interact. energy: 0.239 local terms energy: -16.738564 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -0.269 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 8.556 (S_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: 48 Temperature: 2.188889 Total energy: -27.554548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.861485 (E_RNA) where: Base-Base interactions energy: -16.670 where: short stacking energy: -6.078 Base-Backbone interact. energy: -0.107 local terms energy: -13.084363 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -3.611 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -2.626 tors. eta vs tors. theta energy: 3.938 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 2.350000 Total energy: -27.018079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.018079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.166285 (E_RNA) where: Base-Base interactions energy: -12.780 where: short stacking energy: -9.359 Base-Backbone interact. energy: -0.917 local terms energy: -20.469441 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: 2.819 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -121.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.215427 (E_RNA) where: Base-Base interactions energy: -85.511 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.222 local terms energy: -35.481823 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.061111 Total energy: -115.718398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.718398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.840199 (E_RNA) where: Base-Base interactions energy: -82.152 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.489 local terms energy: -33.199125 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.222222 Total energy: -112.147605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.176200 (E_RNA) where: Base-Base interactions energy: -76.499 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.387 local terms energy: -35.289483 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -6.360 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.383333 Total energy: -106.110983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.110983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.153009 (E_RNA) where: Base-Base interactions energy: -74.884 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.499 local terms energy: -30.770152 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -2.706 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.544444 Total energy: -103.079177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.195290 (E_RNA) where: Base-Base interactions energy: -71.268 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.218 local terms energy: -31.709375 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -4.742 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.705556 Total energy: -41.138986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.138986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.089465 (E_RNA) where: Base-Base interactions energy: -19.323 where: short stacking energy: -10.229 Base-Backbone interact. energy: -0.305 local terms energy: -25.460956 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -2.817 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.866667 Total energy: -45.895040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.895040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.960562 (E_RNA) where: Base-Base interactions energy: -22.877 where: short stacking energy: -15.690 Base-Backbone interact. energy: -0.000 local terms energy: -27.083314 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 4.066 (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: 7 ===================================== Write number: 49 Temperature: 2.027778 Total energy: -28.524123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.524123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.069601 (E_RNA) where: Base-Base interactions energy: -17.997 where: short stacking energy: -14.071 Base-Backbone interact. energy: -0.005 local terms energy: -14.068324 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: 3.741 flat angles C4'-P-C4' energy: -2.771 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 2.188889 Total energy: -31.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.274556 (E_RNA) where: Base-Base interactions energy: -23.869 where: short stacking energy: -10.577 Base-Backbone interact. energy: 0.750 local terms energy: -13.155546 where: bonds (distance) C4'-P energy: -3.116 bonds (distance) P-C4' energy: -1.515 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -2.531 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 2.350000 Total energy: -50.181002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.181002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.491175 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -16.054 Base-Backbone interact. energy: 0.389 local terms energy: -13.533441 where: bonds (distance) C4'-P energy: 1.465 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -4.473 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -117.681101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.742662 (E_RNA) where: Base-Base interactions energy: -85.093 where: short stacking energy: -34.377 Base-Backbone interact. energy: 0.014 local terms energy: -32.663959 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.069 flat angles C4'-P-C4' energy: -4.949 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 1.061111 Total energy: -114.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095483 (E_RNA) where: Base-Base interactions energy: -80.721 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.544 local terms energy: -32.830250 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.222222 Total energy: -111.800430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.800430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.835930 (E_RNA) where: Base-Base interactions energy: -81.196 where: short stacking energy: -32.884 Base-Backbone interact. energy: -2.065 local terms energy: -28.574192 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -4.453 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.383333 Total energy: -107.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.166169 (E_RNA) where: Base-Base interactions energy: -75.301 where: short stacking energy: -28.545 Base-Backbone interact. energy: -1.047 local terms energy: -30.818823 where: bonds (distance) C4'-P energy: -3.022 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.544444 Total energy: -105.968157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.968157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.094724 (E_RNA) where: Base-Base interactions energy: -77.521 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.511 local terms energy: -28.063125 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -5.306 flat angles C4'-P-C4' energy: -3.311 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.705556 Total energy: -44.267157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.267157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.688778 (E_RNA) where: Base-Base interactions energy: -23.499 where: short stacking energy: -14.078 Base-Backbone interact. energy: -0.047 local terms energy: -26.143119 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -4.482 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.866667 Total energy: -51.978020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.978020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.927045 (E_RNA) where: Base-Base interactions energy: -37.462 where: short stacking energy: -9.378 Base-Backbone interact. energy: -0.304 local terms energy: -15.161369 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.550 flat angles P-C4'-P energy: 0.141 tors. eta vs tors. theta energy: 3.173 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 2.027778 Total energy: -31.423938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.423938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.843918 (E_RNA) where: Base-Base interactions energy: -20.551 where: short stacking energy: -12.789 Base-Backbone interact. energy: -0.585 local terms energy: -12.707748 where: bonds (distance) C4'-P energy: 1.818 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.823 flat angles P-C4'-P energy: -0.333 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 2.188889 Total energy: -25.967698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.967698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.575070 (E_RNA) where: Base-Base interactions energy: -11.585 where: short stacking energy: -5.752 Base-Backbone interact. energy: -0.415 local terms energy: -19.575025 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -1.977 flat angles C4'-P-C4' energy: -4.817 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 2.350000 Total energy: -18.251042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.251042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.831357 (E_RNA) where: Base-Base interactions energy: -10.933 where: short stacking energy: -4.151 Base-Backbone interact. energy: -0.241 local terms energy: -15.657192 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -3.899 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: 3.462 Dist. restrs. and SS energy: 8.580 (S_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: 51 Temperature: 0.900000 Total energy: -119.060977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.060977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.060977 (E_RNA) where: Base-Base interactions energy: -83.273 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.015 local terms energy: -35.772772 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 1.061111 Total energy: -117.803555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.803555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841117 (E_RNA) where: Base-Base interactions energy: -84.660 where: short stacking energy: -31.340 Base-Backbone interact. energy: -1.463 local terms energy: -31.717812 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.222222 Total energy: -113.169946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.169946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.211207 (E_RNA) where: Base-Base interactions energy: -78.348 where: short stacking energy: -33.639 Base-Backbone interact. energy: -1.275 local terms energy: -33.588308 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -5.355 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -7.413 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: 10 ===================================== Write number: 51 Temperature: 1.383333 Total energy: -101.930982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.930982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.959475 (E_RNA) where: Base-Base interactions energy: -72.056 where: short stacking energy: -26.858 Base-Backbone interact. energy: 0.044 local terms energy: -29.947301 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -2.670 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.544444 Total energy: -51.687766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.687766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.342866 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -12.701 Base-Backbone interact. energy: -0.164 local terms energy: -17.826139 where: bonds (distance) C4'-P energy: -4.674 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -3.961 flat angles P-C4'-P energy: -0.691 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.705556 Total energy: -53.809574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.809574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.722070 (E_RNA) where: Base-Base interactions energy: -25.197 where: short stacking energy: -19.304 Base-Backbone interact. energy: -0.008 local terms energy: -29.516855 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.866667 Total energy: -49.639169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.639169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.016027 (E_RNA) where: Base-Base interactions energy: -32.686 where: short stacking energy: -14.964 Base-Backbone interact. energy: -0.031 local terms energy: -19.298892 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -5.356 flat angles P-C4'-P energy: -0.878 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 2.027778 Total energy: -23.906601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.906601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.278433 (E_RNA) where: Base-Base interactions energy: -23.227 where: short stacking energy: -15.569 Base-Backbone interact. energy: -0.067 local terms energy: -10.984073 where: bonds (distance) C4'-P energy: -3.344 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -3.614 flat angles P-C4'-P energy: 2.101 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 2.188889 Total energy: -31.520368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.520368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.087315 (E_RNA) where: Base-Base interactions energy: -25.624 where: short stacking energy: -16.148 Base-Backbone interact. energy: -0.146 local terms energy: -10.316910 where: bonds (distance) C4'-P energy: -3.249 bonds (distance) P-C4' energy: -3.550 flat angles C4'-P-C4' energy: -3.645 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: 4.006 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 2.350000 Total energy: -18.905358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.905358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.756088 (E_RNA) where: Base-Base interactions energy: -12.285 where: short stacking energy: -9.639 Base-Backbone interact. energy: 1.752 local terms energy: -14.222714 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: 1.202 flat angles C4'-P-C4' energy: -5.115 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -118.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.375988 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -36.926 Base-Backbone interact. energy: -0.001 local terms energy: -35.052563 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 1.061111 Total energy: -118.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.533894 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -30.724 Base-Backbone interact. energy: -0.002 local terms energy: -38.515380 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.222222 Total energy: -113.524787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.524787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.524787 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.589 local terms energy: -35.969132 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.383333 Total energy: -108.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.404238 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.045 local terms energy: -29.030916 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -4.527 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -0.901 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.544444 Total energy: -46.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.795137 (E_RNA) where: Base-Base interactions energy: -20.452 where: short stacking energy: -2.790 Base-Backbone interact. energy: -0.105 local terms energy: -26.238181 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -3.598 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.705556 Total energy: -45.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.554052 (E_RNA) where: Base-Base interactions energy: -23.241 where: short stacking energy: -17.385 Base-Backbone interact. energy: -0.131 local terms energy: -25.181573 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -7.420 flat angles C4'-P-C4' energy: -3.651 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.866667 Total energy: -37.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.781013 (E_RNA) where: Base-Base interactions energy: -20.765 where: short stacking energy: -20.298 Base-Backbone interact. energy: 2.697 local terms energy: -25.712425 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.045 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 2.027778 Total energy: -38.309301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.309301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.593264 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -7.832 Base-Backbone interact. energy: -0.126 local terms energy: -9.442861 where: bonds (distance) C4'-P energy: -5.299 bonds (distance) P-C4' energy: -3.931 flat angles C4'-P-C4' energy: -3.996 flat angles P-C4'-P energy: 3.172 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 2.188889 Total energy: -24.365951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.365951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.176361 (E_RNA) where: Base-Base interactions energy: -11.637 where: short stacking energy: -7.573 Base-Backbone interact. energy: 0.493 local terms energy: -19.032105 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -4.103 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 2.350000 Total energy: -22.227185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.227185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.640510 (E_RNA) where: Base-Base interactions energy: -5.417 where: short stacking energy: -3.982 Base-Backbone interact. energy: -0.101 local terms energy: -22.123107 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -120.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662317 (E_RNA) where: Base-Base interactions energy: -82.393 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.001 local terms energy: -38.268443 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 1.061111 Total energy: -120.284051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.284051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.369921 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.007 local terms energy: -34.877918 where: bonds (distance) C4'-P energy: -5.109 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.222222 Total energy: -109.571105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.703420 (E_RNA) where: Base-Base interactions energy: -73.969 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.240 local terms energy: -35.494021 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.058 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.383333 Total energy: -109.424434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.424434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.451510 (E_RNA) where: Base-Base interactions energy: -76.357 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.576 local terms energy: -32.518532 where: bonds (distance) C4'-P energy: -4.898 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.544444 Total energy: -82.125346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.125346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.145024 (E_RNA) where: Base-Base interactions energy: -57.047 where: short stacking energy: -19.968 Base-Backbone interact. energy: -0.085 local terms energy: -25.012515 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -5.009 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.705556 Total energy: -35.682560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.682560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.668640 (E_RNA) where: Base-Base interactions energy: -10.286 where: short stacking energy: -8.829 Base-Backbone interact. energy: -0.514 local terms energy: -27.868615 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.866667 Total energy: -36.027600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.027600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.392993 (E_RNA) where: Base-Base interactions energy: -19.492 where: short stacking energy: -17.013 Base-Backbone interact. energy: -0.011 local terms energy: -20.890395 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -4.450 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -1.507 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 2.027778 Total energy: -31.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.323535 (E_RNA) where: Base-Base interactions energy: -25.961 where: short stacking energy: -12.531 Base-Backbone interact. energy: 0.233 local terms energy: -7.594935 where: bonds (distance) C4'-P energy: -4.752 bonds (distance) P-C4' energy: -1.332 flat angles C4'-P-C4' energy: -2.462 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: 3.842 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 2.188889 Total energy: -24.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.973609 (E_RNA) where: Base-Base interactions energy: -12.795 where: short stacking energy: -5.275 Base-Backbone interact. energy: 1.038 local terms energy: -17.216437 where: bonds (distance) C4'-P energy: -5.779 bonds (distance) P-C4' energy: -3.473 flat angles C4'-P-C4' energy: -4.105 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 2.350000 Total energy: -24.465557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.465557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.666731 (E_RNA) where: Base-Base interactions energy: -16.898 where: short stacking energy: -14.780 Base-Backbone interact. energy: -0.001 local terms energy: -13.767143 where: bonds (distance) C4'-P energy: -4.814 bonds (distance) P-C4' energy: -6.172 flat angles C4'-P-C4' energy: 1.717 flat angles P-C4'-P energy: -0.948 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -122.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.130649 (E_RNA) where: Base-Base interactions energy: -82.300 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.763 local terms energy: -39.067233 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 1.061111 Total energy: -123.714961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.746692 (E_RNA) where: Base-Base interactions energy: -82.403 where: short stacking energy: -33.872 Base-Backbone interact. energy: -2.294 local terms energy: -39.050265 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -8.768 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: 5 ===================================== Write number: 54 Temperature: 1.222222 Total energy: -113.139511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.268535 (E_RNA) where: Base-Base interactions energy: -75.304 where: short stacking energy: -30.710 Base-Backbone interact. energy: -0.265 local terms energy: -37.699838 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.383333 Total energy: -100.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346277 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.326 local terms energy: -34.630572 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.544444 Total energy: -98.444978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.444978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.449855 (E_RNA) where: Base-Base interactions energy: -64.950 where: short stacking energy: -25.792 Base-Backbone interact. energy: -0.079 local terms energy: -33.420893 where: bonds (distance) C4'-P energy: -5.696 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -3.057 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.705556 Total energy: -48.599492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.599492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.420343 (E_RNA) where: Base-Base interactions energy: -28.012 where: short stacking energy: -12.896 Base-Backbone interact. energy: -0.098 local terms energy: -23.310023 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -5.377 flat angles C4'-P-C4' energy: -4.569 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.866667 Total energy: -42.559668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.559668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.092311 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -14.879 Base-Backbone interact. energy: -0.117 local terms energy: -7.889353 where: bonds (distance) C4'-P energy: -2.727 bonds (distance) P-C4' energy: 3.508 flat angles C4'-P-C4' energy: -3.120 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 2.027778 Total energy: -27.504785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.504785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.200363 (E_RNA) where: Base-Base interactions energy: -11.566 where: short stacking energy: -11.566 Base-Backbone interact. energy: 0.409 local terms energy: -22.043407 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -3.490 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 5.696 (S_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: 54 Temperature: 2.188889 Total energy: -23.251553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.251553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.112396 (E_RNA) where: Base-Base interactions energy: -12.509 where: short stacking energy: -3.117 Base-Backbone interact. energy: -0.098 local terms energy: -12.505146 where: bonds (distance) C4'-P energy: -4.400 bonds (distance) P-C4' energy: -7.012 flat angles C4'-P-C4' energy: -3.662 flat angles P-C4'-P energy: 0.154 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 1.861 (S_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: 54 Temperature: 2.350000 Total energy: -32.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.045392 (E_RNA) where: Base-Base interactions energy: -25.149 where: short stacking energy: -8.691 Base-Backbone interact. energy: -0.182 local terms energy: -8.714675 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: 7.684 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -121.755412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.755412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.755412 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -33.826 Base-Backbone interact. energy: -0.639 local terms energy: -36.481788 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.400 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.061111 Total energy: -110.854435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.854435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.983717 (E_RNA) where: Base-Base interactions energy: -79.456 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.553 local terms energy: -30.974763 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.485 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.222222 Total energy: -110.359533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.359533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.359533 (E_RNA) where: Base-Base interactions energy: -80.136 where: short stacking energy: -31.936 Base-Backbone interact. energy: -0.177 local terms energy: -30.046584 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.889 flat angles C4'-P-C4' energy: -3.752 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.383333 Total energy: -101.297227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.297227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.380387 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -28.535 Base-Backbone interact. energy: -1.056 local terms energy: -28.612036 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -5.036 flat angles C4'-P-C4' energy: -6.736 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -6.189 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.544444 Total energy: -102.303362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.401596 (E_RNA) where: Base-Base interactions energy: -75.412 where: short stacking energy: -29.910 Base-Backbone interact. energy: -1.398 local terms energy: -25.592146 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.705556 Total energy: -39.475405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.279611 (E_RNA) where: Base-Base interactions energy: -17.242 where: short stacking energy: -10.238 Base-Backbone interact. energy: -1.041 local terms energy: -23.997137 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: 0.278 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.866667 Total energy: -34.351406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.351406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.061096 (E_RNA) where: Base-Base interactions energy: -20.933 where: short stacking energy: -15.556 Base-Backbone interact. energy: 0.355 local terms energy: -16.483036 where: bonds (distance) C4'-P energy: -5.111 bonds (distance) P-C4' energy: -6.016 flat angles C4'-P-C4' energy: -3.455 flat angles P-C4'-P energy: -0.713 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 2.027778 Total energy: -37.593308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.593308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.284380 (E_RNA) where: Base-Base interactions energy: -27.247 where: short stacking energy: -14.989 Base-Backbone interact. energy: -0.174 local terms energy: -17.863209 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -3.105 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 2.188889 Total energy: -27.183170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.183170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.844893 (E_RNA) where: Base-Base interactions energy: -13.231 where: short stacking energy: -9.447 Base-Backbone interact. energy: -0.001 local terms energy: -17.613381 where: bonds (distance) C4'-P energy: -3.316 bonds (distance) P-C4' energy: -5.466 flat angles C4'-P-C4' energy: -2.028 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 2.350000 Total energy: -20.601242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.601242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.718776 (E_RNA) where: Base-Base interactions energy: -14.593 where: short stacking energy: -7.547 Base-Backbone interact. energy: -0.314 local terms energy: -12.811757 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -0.125 flat angles P-C4'-P energy: -2.010 tors. eta vs tors. theta energy: 4.397 Dist. restrs. and SS energy: 7.118 (S_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: 56 Temperature: 0.900000 Total energy: -124.303789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.424958 (E_RNA) where: Base-Base interactions energy: -85.604 where: short stacking energy: -35.207 Base-Backbone interact. energy: -1.026 local terms energy: -37.795121 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -9.141 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 1.061111 Total energy: -119.374836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.447835 (E_RNA) where: Base-Base interactions energy: -84.332 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.685 local terms energy: -34.430192 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.222222 Total energy: -110.985830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.985830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.985830 (E_RNA) where: Base-Base interactions energy: -74.179 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.019 local terms energy: -36.787930 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.383333 Total energy: -99.580830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.726718 (E_RNA) where: Base-Base interactions energy: -70.654 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.005 local terms energy: -29.067762 where: bonds (distance) C4'-P energy: -4.678 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.544444 Total energy: -83.545062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.545062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.559918 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -21.981 Base-Backbone interact. energy: 0.570 local terms energy: -18.188275 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -4.910 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: 3.426 tors. eta vs tors. theta energy: -1.863 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.705556 Total energy: -35.208669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.208669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.946803 (E_RNA) where: Base-Base interactions energy: -19.585 where: short stacking energy: -9.015 Base-Backbone interact. energy: -0.004 local terms energy: -19.358178 where: bonds (distance) C4'-P energy: -4.788 bonds (distance) P-C4' energy: -6.948 flat angles C4'-P-C4' energy: -2.586 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 3.738 (S_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: 1.866667 Total energy: -75.823268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.823268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.835492 (E_RNA) where: Base-Base interactions energy: -51.702 where: short stacking energy: -21.611 Base-Backbone interact. energy: -0.075 local terms energy: -24.058664 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -4.938 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -1.711 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: 9 ===================================== Write number: 56 Temperature: 2.027778 Total energy: -29.599504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.599504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.691717 (E_RNA) where: Base-Base interactions energy: -12.933 where: short stacking energy: -12.933 Base-Backbone interact. energy: -0.019 local terms energy: -19.739688 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -3.051 flat angles C4'-P-C4' energy: -2.558 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 2.188889 Total energy: -26.258085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.738133 (E_RNA) where: Base-Base interactions energy: -7.969 where: short stacking energy: -7.142 Base-Backbone interact. energy: -0.227 local terms energy: -22.541604 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 2.350000 Total energy: -18.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.085860 (E_RNA) where: Base-Base interactions energy: -6.189 where: short stacking energy: -0.769 Base-Backbone interact. energy: -0.245 local terms energy: -18.652101 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: 2.471 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -119.551710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.551710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.551710 (E_RNA) where: Base-Base interactions energy: -86.811 where: short stacking energy: -34.647 Base-Backbone interact. energy: -1.256 local terms energy: -31.485103 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 1.061111 Total energy: -121.410771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.461860 (E_RNA) where: Base-Base interactions energy: -84.883 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.003 local terms energy: -36.576057 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -8.131 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: 5 ===================================== Write number: 57 Temperature: 1.222222 Total energy: -107.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.066382 (E_RNA) where: Base-Base interactions energy: -74.529 where: short stacking energy: -29.835 Base-Backbone interact. energy: -1.655 local terms energy: -30.882479 where: bonds (distance) C4'-P energy: -5.618 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.383333 Total energy: -100.100236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.100236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.107353 (E_RNA) where: Base-Base interactions energy: -71.313 where: short stacking energy: -25.435 Base-Backbone interact. energy: -0.125 local terms energy: -28.669265 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -4.572 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -4.592 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: 1 ===================================== Write number: 57 Temperature: 1.544444 Total energy: -97.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.650200 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -30.539 Base-Backbone interact. energy: -0.003 local terms energy: -27.712152 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -4.245 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -1.713 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.705556 Total energy: -78.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.370224 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.063 local terms energy: -22.672089 where: bonds (distance) C4'-P energy: -4.947 bonds (distance) P-C4' energy: -2.275 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -5.309 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: 57 Temperature: 1.866667 Total energy: -36.171990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.171990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.915950 (E_RNA) where: Base-Base interactions energy: -21.213 where: short stacking energy: -3.710 Base-Backbone interact. energy: -0.092 local terms energy: -15.610336 where: bonds (distance) C4'-P energy: -2.566 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -3.581 flat angles P-C4'-P energy: -1.945 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 2.027778 Total energy: -25.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.379036 (E_RNA) where: Base-Base interactions energy: -14.175 where: short stacking energy: -7.098 Base-Backbone interact. energy: -0.131 local terms energy: -17.072918 where: bonds (distance) C4'-P energy: -3.673 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.764 flat angles P-C4'-P energy: -0.858 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 2.188889 Total energy: -27.865673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.865673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.403842 (E_RNA) where: Base-Base interactions energy: -18.013 where: short stacking energy: -12.670 Base-Backbone interact. energy: -0.095 local terms energy: -14.295796 where: bonds (distance) C4'-P energy: -2.127 bonds (distance) P-C4' energy: -3.824 flat angles C4'-P-C4' energy: -2.633 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 2.350000 Total energy: -21.599017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.599017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.491201 (E_RNA) where: Base-Base interactions energy: -13.653 where: short stacking energy: -0.993 Base-Backbone interact. energy: -0.051 local terms energy: -13.786465 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -5.328 flat angles C4'-P-C4' energy: -2.093 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: 4.899 Dist. restrs. and SS energy: 5.892 (S_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: 58 Temperature: 0.900000 Total energy: -123.476565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.476565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483759 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.433 local terms energy: -38.556301 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -9.518 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: 58 Temperature: 1.061111 Total energy: -115.776645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776645 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.099 local terms energy: -33.450020 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -5.239 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.222222 Total energy: -109.328161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.328161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.328161 (E_RNA) where: Base-Base interactions energy: -74.607 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.000 local terms energy: -34.720937 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.383333 Total energy: -107.631356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.631356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.697428 (E_RNA) where: Base-Base interactions energy: -71.418 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.085 local terms energy: -36.193691 where: bonds (distance) C4'-P energy: -7.894 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -5.191 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.544444 Total energy: -92.183984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.183984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.183984 (E_RNA) where: Base-Base interactions energy: -65.725 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.001 local terms energy: -26.457542 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -4.916 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.705556 Total energy: -45.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.029617 (E_RNA) where: Base-Base interactions energy: -22.265 where: short stacking energy: -1.760 Base-Backbone interact. energy: -0.993 local terms energy: -24.771419 where: bonds (distance) C4'-P energy: -4.037 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 2.940 (S_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: 58 Temperature: 1.866667 Total energy: -44.910940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.910940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.344060 (E_RNA) where: Base-Base interactions energy: -28.925 where: short stacking energy: -13.185 Base-Backbone interact. energy: -0.033 local terms energy: -19.385339 where: bonds (distance) C4'-P energy: -3.341 bonds (distance) P-C4' energy: -3.348 flat angles C4'-P-C4' energy: -3.685 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 2.027778 Total energy: -29.928376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.928376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.459512 (E_RNA) where: Base-Base interactions energy: -19.596 where: short stacking energy: -11.987 Base-Backbone interact. energy: 0.995 local terms energy: -15.858386 where: bonds (distance) C4'-P energy: -3.468 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -2.149 flat angles P-C4'-P energy: -0.639 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 2.188889 Total energy: -28.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.597345 (E_RNA) where: Base-Base interactions energy: -17.952 where: short stacking energy: -4.250 Base-Backbone interact. energy: -0.114 local terms energy: -15.530698 where: bonds (distance) C4'-P energy: -6.188 bonds (distance) P-C4' energy: -4.112 flat angles C4'-P-C4' energy: -4.961 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 2.350000 Total energy: -21.219196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.219196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.526268 (E_RNA) where: Base-Base interactions energy: -13.472 where: short stacking energy: -13.472 Base-Backbone interact. energy: -0.034 local terms energy: -20.020981 where: bonds (distance) C4'-P energy: -3.701 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 12.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -124.677290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.721776 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.777 local terms energy: -38.069098 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -9.389 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: 5 ===================================== Write number: 59 Temperature: 1.061111 Total energy: -117.400881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.400881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.444896 (E_RNA) where: Base-Base interactions energy: -79.865 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.024 local terms energy: -37.556040 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.222222 Total energy: -112.079333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.079333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.079333 (E_RNA) where: Base-Base interactions energy: -80.423 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.106 local terms energy: -31.549519 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -5.494 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.383333 Total energy: -99.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.963074 (E_RNA) where: Base-Base interactions energy: -75.419 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.051 local terms energy: -24.492944 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -4.249 flat angles C4'-P-C4' energy: -4.402 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -4.672 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: 59 Temperature: 1.544444 Total energy: -103.288220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.288220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.303389 (E_RNA) where: Base-Base interactions energy: -69.442 where: short stacking energy: -28.404 Base-Backbone interact. energy: -1.856 local terms energy: -32.005709 where: bonds (distance) C4'-P energy: -5.803 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -5.592 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.705556 Total energy: -41.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.037597 (E_RNA) where: Base-Base interactions energy: -26.108 where: short stacking energy: -19.470 Base-Backbone interact. energy: -0.309 local terms energy: -20.620123 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -4.843 flat angles C4'-P-C4' energy: -1.517 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 5.695 (S_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: 59 Temperature: 1.866667 Total energy: -40.521446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.521446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.368134 (E_RNA) where: Base-Base interactions energy: -19.416 where: short stacking energy: -15.872 Base-Backbone interact. energy: 0.211 local terms energy: -26.163354 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -4.156 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 4.847 (S_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: 59 Temperature: 2.027778 Total energy: -27.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.435418 (E_RNA) where: Base-Base interactions energy: -16.271 where: short stacking energy: -4.236 Base-Backbone interact. energy: -0.350 local terms energy: -18.813816 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -2.518 flat angles P-C4'-P energy: -1.421 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 2.188889 Total energy: -35.726724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.726724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.153250 (E_RNA) where: Base-Base interactions energy: -17.927 where: short stacking energy: -14.646 Base-Backbone interact. energy: -0.025 local terms energy: -22.201357 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: 0.337 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 4.427 (S_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: 59 Temperature: 2.350000 Total energy: -27.865058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.865058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.378332 (E_RNA) where: Base-Base interactions energy: -17.439 where: short stacking energy: -5.803 Base-Backbone interact. energy: -0.535 local terms energy: -11.403504 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -2.831 flat angles P-C4'-P energy: -0.657 tors. eta vs tors. theta energy: 5.301 Dist. restrs. and SS energy: 1.513 (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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -121.833848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.833848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.833848 (E_RNA) where: Base-Base interactions energy: -85.392 where: short stacking energy: -34.775 Base-Backbone interact. energy: -1.048 local terms energy: -35.393988 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.061111 Total energy: -117.060560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.060560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.130165 (E_RNA) where: Base-Base interactions energy: -82.847 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.011 local terms energy: -34.272046 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -7.552 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -7.194 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: 1 ===================================== Write number: 60 Temperature: 1.222222 Total energy: -115.209602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.209602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.209602 (E_RNA) where: Base-Base interactions energy: -81.099 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.035 local terms energy: -34.076179 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.808 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.383333 Total energy: -105.379014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.379014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.527682 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -27.429 Base-Backbone interact. energy: -0.067 local terms energy: -31.841830 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.544444 Total energy: -101.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.819031 (E_RNA) where: Base-Base interactions energy: -68.523 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.000 local terms energy: -33.295981 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.705556 Total energy: -96.545928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.545928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.627230 (E_RNA) where: Base-Base interactions energy: -70.165 where: short stacking energy: -32.366 Base-Backbone interact. energy: -0.001 local terms energy: -26.461419 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -5.799 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -2.233 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.866667 Total energy: -37.430296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.430296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.858572 (E_RNA) where: Base-Base interactions energy: -26.092 where: short stacking energy: -5.511 Base-Backbone interact. energy: 0.249 local terms energy: -14.016087 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: 1.119 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 2.027778 Total energy: -32.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.884414 (E_RNA) where: Base-Base interactions energy: -15.294 where: short stacking energy: -8.238 Base-Backbone interact. energy: -0.161 local terms energy: -20.429464 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.262 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 2.188889 Total energy: -24.475407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.614259 (E_RNA) where: Base-Base interactions energy: -9.996 where: short stacking energy: -3.724 Base-Backbone interact. energy: -0.522 local terms energy: -16.095805 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -5.185 flat angles C4'-P-C4' energy: -3.324 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: 4.144 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 2.350000 Total energy: -26.301894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.301894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.235990 (E_RNA) where: Base-Base interactions energy: -18.072 where: short stacking energy: -7.401 Base-Backbone interact. energy: -0.242 local terms energy: -14.922230 where: bonds (distance) C4'-P energy: -2.538 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -2.865 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 6.934 (S_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: 61 Temperature: 0.900000 Total energy: -122.690905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.690905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.699131 (E_RNA) where: Base-Base interactions energy: -87.315 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.023 local terms energy: -35.361501 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 1.061111 Total energy: -116.069627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.101561 (E_RNA) where: Base-Base interactions energy: -82.372 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.225 local terms energy: -33.504007 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -7.500 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: 5 ===================================== Write number: 61 Temperature: 1.222222 Total energy: -107.037770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.037770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201867 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.159 local terms energy: -33.971163 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.383333 Total energy: -104.942696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949638 (E_RNA) where: Base-Base interactions energy: -78.536 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.000 local terms energy: -26.413326 where: bonds (distance) C4'-P energy: -2.285 bonds (distance) P-C4' energy: -6.494 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -8.181 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: 2 ===================================== Write number: 61 Temperature: 1.544444 Total energy: -55.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.466082 (E_RNA) where: Base-Base interactions energy: -29.518 where: short stacking energy: -17.781 Base-Backbone interact. energy: -0.025 local terms energy: -26.922957 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -4.486 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.705556 Total energy: -91.840474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.840474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.861961 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -23.985 Base-Backbone interact. energy: -0.060 local terms energy: -28.361726 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -4.886 flat angles C4'-P-C4' energy: -6.848 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -3.580 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: 7 ===================================== Write number: 61 Temperature: 1.866667 Total energy: -52.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.862987 (E_RNA) where: Base-Base interactions energy: -27.808 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.473 local terms energy: -28.581121 where: bonds (distance) C4'-P energy: -4.020 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.105 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 3.897 (S_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: 2.027778 Total energy: -29.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.903878 (E_RNA) where: Base-Base interactions energy: -12.516 where: short stacking energy: -7.985 Base-Backbone interact. energy: -0.139 local terms energy: -20.248926 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -2.519 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 2.188889 Total energy: -34.864370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.864370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.380302 (E_RNA) where: Base-Base interactions energy: -15.202 where: short stacking energy: -9.810 Base-Backbone interact. energy: -0.048 local terms energy: -27.130302 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 2.350000 Total energy: -23.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.307960 (E_RNA) where: Base-Base interactions energy: -9.662 where: short stacking energy: -5.969 Base-Backbone interact. energy: -0.366 local terms energy: -18.279154 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -6.814 flat angles C4'-P-C4' energy: -3.001 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -122.137116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.137116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.137116 (E_RNA) where: Base-Base interactions energy: -85.926 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.004 local terms energy: -36.206977 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 1.061111 Total energy: -118.783554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.783554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.848050 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.841 local terms energy: -37.367042 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.222222 Total energy: -109.069429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.069429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.070921 (E_RNA) where: Base-Base interactions energy: -75.544 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.001 local terms energy: -33.526144 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -6.859 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: 5 ===================================== Write number: 62 Temperature: 1.383333 Total energy: -108.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.119550 (E_RNA) where: Base-Base interactions energy: -73.597 where: short stacking energy: -28.936 Base-Backbone interact. energy: -0.005 local terms energy: -34.517989 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.544444 Total energy: -99.180138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.180138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.183693 (E_RNA) where: Base-Base interactions energy: -74.413 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.312 local terms energy: -24.458906 where: bonds (distance) C4'-P energy: -5.150 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -0.431 tors. eta vs tors. theta energy: -4.069 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: 2 ===================================== Write number: 62 Temperature: 1.705556 Total energy: -88.301938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301938 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -24.528 Base-Backbone interact. energy: -0.732 local terms energy: -27.378853 where: bonds (distance) C4'-P energy: -4.321 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -5.700 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: -0.000 (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: 62 Temperature: 1.866667 Total energy: -38.666034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.666034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.974916 (E_RNA) where: Base-Base interactions energy: -20.990 where: short stacking energy: -12.752 Base-Backbone interact. energy: -0.076 local terms energy: -20.909313 where: bonds (distance) C4'-P energy: -6.197 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 2.027778 Total energy: -31.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.146459 (E_RNA) where: Base-Base interactions energy: -20.841 where: short stacking energy: -7.597 Base-Backbone interact. energy: -0.001 local terms energy: -16.304246 where: bonds (distance) C4'-P energy: -1.556 bonds (distance) P-C4' energy: -5.562 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 2.188889 Total energy: -26.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.444003 (E_RNA) where: Base-Base interactions energy: -14.466 where: short stacking energy: -7.021 Base-Backbone interact. energy: -0.043 local terms energy: -16.934930 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -4.649 flat angles C4'-P-C4' energy: -1.989 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -0.439 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 2.350000 Total energy: -23.380560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.380560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.439886 (E_RNA) where: Base-Base interactions energy: -7.956 where: short stacking energy: -5.587 Base-Backbone interact. energy: -0.094 local terms energy: -20.389777 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -1.120 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -118.520042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.520042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.564617 (E_RNA) where: Base-Base interactions energy: -82.288 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.032 local terms energy: -36.244711 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 1.061111 Total energy: -117.562563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.562563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.606887 (E_RNA) where: Base-Base interactions energy: -86.580 where: short stacking energy: -35.999 Base-Backbone interact. energy: -0.015 local terms energy: -31.012127 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -1.906 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.222222 Total energy: -108.726787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.726787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852607 (E_RNA) where: Base-Base interactions energy: -80.504 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.017 local terms energy: -28.330862 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -0.607 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.383333 Total energy: -109.205946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.205946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.475083 (E_RNA) where: Base-Base interactions energy: -75.175 where: short stacking energy: -32.131 Base-Backbone interact. energy: -0.024 local terms energy: -34.275980 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -5.195 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.544444 Total energy: -104.429245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.429245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.709714 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.001 local terms energy: -32.968818 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.705556 Total energy: -93.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.587333 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.147 local terms energy: -28.248519 where: bonds (distance) C4'-P energy: -3.548 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.866667 Total energy: -50.863540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.863540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.384902 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -10.728 Base-Backbone interact. energy: -0.001 local terms energy: -18.348877 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -5.068 flat angles P-C4'-P energy: -0.657 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 2.027778 Total energy: -31.249654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.249654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.335186 (E_RNA) where: Base-Base interactions energy: -23.796 where: short stacking energy: -16.881 Base-Backbone interact. energy: -0.084 local terms energy: -8.455625 where: bonds (distance) C4'-P energy: -7.736 bonds (distance) P-C4' energy: 0.656 flat angles C4'-P-C4' energy: 3.299 flat angles P-C4'-P energy: -1.337 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 2.188889 Total energy: -26.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.118876 (E_RNA) where: Base-Base interactions energy: -14.818 where: short stacking energy: -10.656 Base-Backbone interact. energy: -0.016 local terms energy: -18.284941 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -2.530 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 2.350000 Total energy: -22.561768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.561768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.900702 (E_RNA) where: Base-Base interactions energy: -8.488 where: short stacking energy: -7.790 Base-Backbone interact. energy: -0.515 local terms energy: -15.897187 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -3.768 flat angles C4'-P-C4' energy: -0.723 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -126.925683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.925683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.925683 (E_RNA) where: Base-Base interactions energy: -87.481 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.049 local terms energy: -39.395655 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 1.061111 Total energy: -113.184808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.184808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184808 (E_RNA) where: Base-Base interactions energy: -77.626 where: short stacking energy: -29.024 Base-Backbone interact. energy: -1.691 local terms energy: -33.868181 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.222222 Total energy: -110.850542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.850542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.891013 (E_RNA) where: Base-Base interactions energy: -77.718 where: short stacking energy: -33.330 Base-Backbone interact. energy: -0.197 local terms energy: -32.975968 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -6.330 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: 5 ===================================== Write number: 64 Temperature: 1.383333 Total energy: -100.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860133 (E_RNA) where: Base-Base interactions energy: -70.992 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.612 local terms energy: -29.256007 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -4.858 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.544444 Total energy: -99.260081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.307107 (E_RNA) where: Base-Base interactions energy: -73.808 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.693 local terms energy: -24.805187 where: bonds (distance) C4'-P energy: -2.285 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.705556 Total energy: -79.393399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.393399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.494730 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -19.748 Base-Backbone interact. energy: -0.052 local terms energy: -27.110794 where: bonds (distance) C4'-P energy: -5.368 bonds (distance) P-C4' energy: -6.317 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.866667 Total energy: -30.185133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.185133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.796959 (E_RNA) where: Base-Base interactions energy: -20.293 where: short stacking energy: -8.808 Base-Backbone interact. energy: -0.115 local terms energy: -17.389375 where: bonds (distance) C4'-P energy: -4.888 bonds (distance) P-C4' energy: -4.405 flat angles C4'-P-C4' energy: -4.943 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 2.027778 Total energy: -27.202470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.202470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.876309 (E_RNA) where: Base-Base interactions energy: -15.080 where: short stacking energy: -10.324 Base-Backbone interact. energy: -0.039 local terms energy: -17.757173 where: bonds (distance) C4'-P energy: 2.526 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 2.188889 Total energy: -32.739840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.739840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.631648 (E_RNA) where: Base-Base interactions energy: -27.305 where: short stacking energy: -14.300 Base-Backbone interact. energy: 1.585 local terms energy: -7.912243 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: 0.824 flat angles C4'-P-C4' energy: -2.528 flat angles P-C4'-P energy: -3.270 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 2.350000 Total energy: -22.882450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.882450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.682408 (E_RNA) where: Base-Base interactions energy: -4.099 where: short stacking energy: -3.446 Base-Backbone interact. energy: -0.233 local terms energy: -24.350081 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.916 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -120.325766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.325766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.357255 (E_RNA) where: Base-Base interactions energy: -86.921 where: short stacking energy: -36.491 Base-Backbone interact. energy: 0.854 local terms energy: -34.290116 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 1.061111 Total energy: -120.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.575608 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -33.015 Base-Backbone interact. energy: -1.494 local terms energy: -39.209642 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -9.202 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: 1 ===================================== Write number: 65 Temperature: 1.222222 Total energy: -109.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.700603 (E_RNA) where: Base-Base interactions energy: -77.722 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.001 local terms energy: -31.977394 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -3.116 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.383333 Total energy: -104.298978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.298978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.305672 (E_RNA) where: Base-Base interactions energy: -75.301 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.071 local terms energy: -28.933612 where: bonds (distance) C4'-P energy: -4.640 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -3.406 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: 5 ===================================== Write number: 65 Temperature: 1.544444 Total energy: -98.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.218442 (E_RNA) where: Base-Base interactions energy: -68.148 where: short stacking energy: -32.329 Base-Backbone interact. energy: -0.001 local terms energy: -30.070303 where: bonds (distance) C4'-P energy: -4.177 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.705556 Total energy: -58.892294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.892294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.366532 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -15.575 Base-Backbone interact. energy: -0.014 local terms energy: -19.892111 where: bonds (distance) C4'-P energy: -2.222 bonds (distance) P-C4' energy: -7.268 flat angles C4'-P-C4' energy: -4.376 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.866667 Total energy: -36.720951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.720951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.000650 (E_RNA) where: Base-Base interactions energy: -21.495 where: short stacking energy: -10.618 Base-Backbone interact. energy: -0.228 local terms energy: -18.278010 where: bonds (distance) C4'-P energy: -2.732 bonds (distance) P-C4' energy: -4.619 flat angles C4'-P-C4' energy: -3.100 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 2.027778 Total energy: -36.818931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.818931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.976293 (E_RNA) where: Base-Base interactions energy: -21.088 where: short stacking energy: -9.948 Base-Backbone interact. energy: -0.025 local terms energy: -16.862390 where: bonds (distance) C4'-P energy: -3.672 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -4.434 flat angles P-C4'-P energy: -0.780 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 2.188889 Total energy: -24.922420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.922420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.118857 (E_RNA) where: Base-Base interactions energy: -14.811 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.007 local terms energy: -19.300793 where: bonds (distance) C4'-P energy: -4.991 bonds (distance) P-C4' energy: -2.972 flat angles C4'-P-C4' energy: -0.355 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 2.350000 Total energy: -27.816896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.816896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.565440 (E_RNA) where: Base-Base interactions energy: -15.759 where: short stacking energy: -9.799 Base-Backbone interact. energy: -0.062 local terms energy: -15.744219 where: bonds (distance) C4'-P energy: -2.525 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -2.515 flat angles P-C4'-P energy: -0.492 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -120.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597453 (E_RNA) where: Base-Base interactions energy: -81.852 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.100 local terms energy: -38.645226 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 1.061111 Total energy: -118.594839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.594839 (E_RNA) where: Base-Base interactions energy: -82.846 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.000 local terms energy: -35.748881 where: bonds (distance) C4'-P energy: -4.433 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -5.449 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.222222 Total energy: -110.368626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.368626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.420176 (E_RNA) where: Base-Base interactions energy: -74.828 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.001 local terms energy: -35.591399 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.383333 Total energy: -103.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964625 (E_RNA) where: Base-Base interactions energy: -73.994 where: short stacking energy: -29.801 Base-Backbone interact. energy: -0.015 local terms energy: -29.955889 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.544444 Total energy: -104.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740961 (E_RNA) where: Base-Base interactions energy: -73.190 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.100 local terms energy: -31.451284 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -4.968 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.705556 Total energy: -91.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.584362 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -22.690 Base-Backbone interact. energy: 0.033 local terms energy: -24.998953 where: bonds (distance) C4'-P energy: -5.266 bonds (distance) P-C4' energy: -5.242 flat angles C4'-P-C4' energy: -4.871 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.866667 Total energy: -45.466302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.466302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.150056 (E_RNA) where: Base-Base interactions energy: -29.964 where: short stacking energy: -10.546 Base-Backbone interact. energy: -0.017 local terms energy: -16.168780 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -4.452 flat angles C4'-P-C4' energy: -3.564 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 2.027778 Total energy: -29.288201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.288201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.892163 (E_RNA) where: Base-Base interactions energy: -19.248 where: short stacking energy: -7.281 Base-Backbone interact. energy: -0.063 local terms energy: -20.581268 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 10.604 (S_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: 66 Temperature: 2.188889 Total energy: -18.019153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.704992 (E_RNA) where: Base-Base interactions energy: -7.551 where: short stacking energy: -7.202 Base-Backbone interact. energy: -0.117 local terms energy: -17.037059 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -4.811 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 2.350000 Total energy: -24.652404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.652404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.387006 (E_RNA) where: Base-Base interactions energy: -13.456 where: short stacking energy: -5.153 Base-Backbone interact. energy: 1.156 local terms energy: -18.087063 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -5.168 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -2.273 tors. eta vs tors. theta energy: 2.254 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -117.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.868088 (E_RNA) where: Base-Base interactions energy: -81.880 where: short stacking energy: -34.782 Base-Backbone interact. energy: -0.003 local terms energy: -35.984388 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -9.615 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 1.061111 Total energy: -116.523573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.523573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.523573 (E_RNA) where: Base-Base interactions energy: -81.296 where: short stacking energy: -30.257 Base-Backbone interact. energy: -1.158 local terms energy: -34.069825 where: bonds (distance) C4'-P energy: -5.527 bonds (distance) P-C4' energy: -5.995 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.222222 Total energy: -108.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.427011 (E_RNA) where: Base-Base interactions energy: -76.100 where: short stacking energy: -33.017 Base-Backbone interact. energy: -0.042 local terms energy: -32.285146 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.383333 Total energy: -104.048649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.048649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.048649 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.015 local terms energy: -29.994285 where: bonds (distance) C4'-P energy: -6.623 bonds (distance) P-C4' energy: -5.655 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -1.434 tors. eta vs tors. theta energy: -8.159 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.544444 Total energy: -99.011472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.063667 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.014 local terms energy: -28.838521 where: bonds (distance) C4'-P energy: -3.246 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.705556 Total energy: -37.266388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.266388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.526797 (E_RNA) where: Base-Base interactions energy: -21.743 where: short stacking energy: -2.650 Base-Backbone interact. energy: -0.018 local terms energy: -15.765461 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -3.688 flat angles P-C4'-P energy: 1.807 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.866667 Total energy: -44.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.873392 (E_RNA) where: Base-Base interactions energy: -28.533 where: short stacking energy: -14.712 Base-Backbone interact. energy: -0.111 local terms energy: -18.228723 where: bonds (distance) C4'-P energy: -4.062 bonds (distance) P-C4' energy: -3.836 flat angles C4'-P-C4' energy: -2.330 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 2.027778 Total energy: -31.055240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.055240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.724848 (E_RNA) where: Base-Base interactions energy: -15.449 where: short stacking energy: -12.392 Base-Backbone interact. energy: -0.067 local terms energy: -18.208802 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -4.808 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 2.188889 Total energy: -27.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.301132 (E_RNA) where: Base-Base interactions energy: -15.408 where: short stacking energy: -9.412 Base-Backbone interact. energy: -0.007 local terms energy: -15.886310 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: 0.992 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 2.350000 Total energy: -23.533019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.533019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.855784 (E_RNA) where: Base-Base interactions energy: -11.825 where: short stacking energy: -2.053 Base-Backbone interact. energy: -0.157 local terms energy: -13.873917 where: bonds (distance) C4'-P energy: -3.361 bonds (distance) P-C4' energy: -4.363 flat angles C4'-P-C4' energy: -4.602 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 2.323 (S_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: 68 Temperature: 0.900000 Total energy: -120.631206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631206 (E_RNA) where: Base-Base interactions energy: -83.772 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.006 local terms energy: -36.853204 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -6.361 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 1.061111 Total energy: -116.173862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.274257 (E_RNA) where: Base-Base interactions energy: -79.578 where: short stacking energy: -30.774 Base-Backbone interact. energy: -1.225 local terms energy: -35.471538 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.222222 Total energy: -112.422554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.422554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.422554 (E_RNA) where: Base-Base interactions energy: -79.423 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.985 local terms energy: -32.013996 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -6.798 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.383333 Total energy: -105.601268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.601268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.615126 (E_RNA) where: Base-Base interactions energy: -78.632 where: short stacking energy: -30.935 Base-Backbone interact. energy: -0.172 local terms energy: -26.811325 where: bonds (distance) C4'-P energy: -5.348 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -4.993 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -7.676 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: 68 Temperature: 1.544444 Total energy: -100.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.751116 (E_RNA) where: Base-Base interactions energy: -72.308 where: short stacking energy: -30.776 Base-Backbone interact. energy: -0.000 local terms energy: -28.442854 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -6.422 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.705556 Total energy: -74.794613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.794613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.551034 (E_RNA) where: Base-Base interactions energy: -50.971 where: short stacking energy: -23.549 Base-Backbone interact. energy: -0.618 local terms energy: -23.962020 where: bonds (distance) C4'-P energy: -5.228 bonds (distance) P-C4' energy: -4.069 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.756 (S_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: 1.866667 Total energy: -35.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.553621 (E_RNA) where: Base-Base interactions energy: -17.195 where: short stacking energy: -8.568 Base-Backbone interact. energy: -0.144 local terms energy: -21.214010 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -5.338 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 2.638 (S_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: 68 Temperature: 2.027778 Total energy: -30.931914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.931914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.832559 (E_RNA) where: Base-Base interactions energy: -17.496 where: short stacking energy: -13.667 Base-Backbone interact. energy: 2.752 local terms energy: -23.089078 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -2.411 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 6.901 (S_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: 68 Temperature: 2.188889 Total energy: -33.544276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.544276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.350888 (E_RNA) where: Base-Base interactions energy: -17.529 where: short stacking energy: -9.107 Base-Backbone interact. energy: -0.169 local terms energy: -18.653011 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -1.883 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 2.350000 Total energy: -20.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.488424 (E_RNA) where: Base-Base interactions energy: -11.566 where: short stacking energy: -6.708 Base-Backbone interact. energy: -0.059 local terms energy: -14.863406 where: bonds (distance) C4'-P energy: -3.841 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -3.164 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -118.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.836118 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.003 local terms energy: -37.140693 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 1.061111 Total energy: -119.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.574690 (E_RNA) where: Base-Base interactions energy: -82.384 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.005 local terms energy: -37.185259 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.222222 Total energy: -107.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.112172 (E_RNA) where: Base-Base interactions energy: -76.129 where: short stacking energy: -30.206 Base-Backbone interact. energy: 0.002 local terms energy: -30.985730 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -3.829 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.383333 Total energy: -105.927445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.927445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.927445 (E_RNA) where: Base-Base interactions energy: -72.440 where: short stacking energy: -28.840 Base-Backbone interact. energy: -1.086 local terms energy: -32.401558 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -2.380 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.544444 Total energy: -102.725960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.725960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.753589 (E_RNA) where: Base-Base interactions energy: -76.002 where: short stacking energy: -28.606 Base-Backbone interact. energy: -1.139 local terms energy: -25.612135 where: bonds (distance) C4'-P energy: -2.210 bonds (distance) P-C4' energy: -4.855 flat angles C4'-P-C4' energy: -5.185 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -7.383 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: 9 ===================================== Write number: 69 Temperature: 1.705556 Total energy: -53.048339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.048339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.672992 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -21.152 Base-Backbone interact. energy: -0.489 local terms energy: -21.056704 where: bonds (distance) C4'-P energy: -3.593 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -3.778 flat angles P-C4'-P energy: -2.505 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 4.625 (S_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: 69 Temperature: 1.866667 Total energy: -32.776265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.776265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.317700 (E_RNA) where: Base-Base interactions energy: -20.684 where: short stacking energy: -11.432 Base-Backbone interact. energy: -0.040 local terms energy: -16.594391 where: bonds (distance) C4'-P energy: -3.336 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -2.475 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 2.027778 Total energy: -40.905164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.905164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.697715 (E_RNA) where: Base-Base interactions energy: -28.451 where: short stacking energy: -9.162 Base-Backbone interact. energy: -0.167 local terms energy: -13.080167 where: bonds (distance) C4'-P energy: -3.808 bonds (distance) P-C4' energy: -4.262 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 2.188889 Total energy: -25.159984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.159984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.766556 (E_RNA) where: Base-Base interactions energy: -17.531 where: short stacking energy: -8.562 Base-Backbone interact. energy: 2.040 local terms energy: -12.276047 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -4.498 flat angles C4'-P-C4' energy: 2.315 flat angles P-C4'-P energy: -1.531 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 2.350000 Total energy: -20.298027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.298027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -22.036198 (E_RNA) where: Base-Base interactions energy: -13.537 where: short stacking energy: -8.228 Base-Backbone interact. energy: 1.204 local terms energy: -9.703429 where: bonds (distance) C4'-P energy: -4.533 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -1.023 flat angles P-C4'-P energy: 3.742 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 1.738 (S_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: 70 Temperature: 0.900000 Total energy: -121.196526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196526 (E_RNA) where: Base-Base interactions energy: -85.338 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.001 local terms energy: -35.857435 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.061111 Total energy: -115.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.359771 (E_RNA) where: Base-Base interactions energy: -82.157 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.000 local terms energy: -33.202820 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.222222 Total energy: -108.598892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.598892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.644232 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.100 local terms energy: -31.693269 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -1.564 tors. eta vs tors. theta energy: -5.547 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: 6 ===================================== Write number: 70 Temperature: 1.383333 Total energy: -104.853483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.853483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.853483 (E_RNA) where: Base-Base interactions energy: -74.206 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.008 local terms energy: -30.639335 where: bonds (distance) C4'-P energy: -3.788 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.544444 Total energy: -92.053851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.053851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.101476 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.504 local terms energy: -21.139809 where: bonds (distance) C4'-P energy: -4.176 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: 0.343 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.705556 Total energy: -39.235021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.235021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.613967 (E_RNA) where: Base-Base interactions energy: -23.424 where: short stacking energy: -15.739 Base-Backbone interact. energy: -0.123 local terms energy: -20.067046 where: bonds (distance) C4'-P energy: -4.645 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -3.674 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 4.379 (S_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: 70 Temperature: 1.866667 Total energy: -35.670131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.670131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.006579 (E_RNA) where: Base-Base interactions energy: -21.361 where: short stacking energy: -9.383 Base-Backbone interact. energy: -0.044 local terms energy: -18.601254 where: bonds (distance) C4'-P energy: -3.044 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -3.635 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 2.027778 Total energy: -33.473347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.473347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.286081 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -13.506 Base-Backbone interact. energy: -0.065 local terms energy: -6.102040 where: bonds (distance) C4'-P energy: -0.058 bonds (distance) P-C4' energy: 1.074 flat angles C4'-P-C4' energy: -5.117 flat angles P-C4'-P energy: 1.902 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 2.188889 Total energy: -27.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.728472 (E_RNA) where: Base-Base interactions energy: -23.452 where: short stacking energy: -13.634 Base-Backbone interact. energy: -0.116 local terms energy: -12.160215 where: bonds (distance) C4'-P energy: -3.044 bonds (distance) P-C4' energy: -5.499 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: 0.705 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 2.350000 Total energy: -21.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.865111 (E_RNA) where: Base-Base interactions energy: -10.766 where: short stacking energy: -4.415 Base-Backbone interact. energy: -0.091 local terms energy: -15.008212 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -2.883 flat angles C4'-P-C4' energy: -4.269 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 4.286 (S_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: 71 Temperature: 0.900000 Total energy: -121.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.091567 (E_RNA) where: Base-Base interactions energy: -86.245 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.008 local terms energy: -34.838484 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 1.061111 Total energy: -115.844802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.844802 (E_RNA) where: Base-Base interactions energy: -82.481 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.520 local terms energy: -32.843818 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.268 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.222222 Total energy: -111.822421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.822421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.909715 (E_RNA) where: Base-Base interactions energy: -74.665 where: short stacking energy: -32.501 Base-Backbone interact. energy: 0.028 local terms energy: -37.272663 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.383333 Total energy: -106.472127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.472127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561617 (E_RNA) where: Base-Base interactions energy: -73.441 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.639 local terms energy: -32.481249 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.544444 Total energy: -100.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.008208 (E_RNA) where: Base-Base interactions energy: -70.726 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.017 local terms energy: -30.265294 where: bonds (distance) C4'-P energy: -4.453 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.705556 Total energy: -61.866001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.866001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.980408 (E_RNA) where: Base-Base interactions energy: -48.244 where: short stacking energy: -15.578 Base-Backbone interact. energy: 0.145 local terms energy: -13.881190 where: bonds (distance) C4'-P energy: 0.720 bonds (distance) P-C4' energy: -2.567 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -0.410 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.866667 Total energy: -36.267463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.267463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.442467 (E_RNA) where: Base-Base interactions energy: -18.684 where: short stacking energy: -5.757 Base-Backbone interact. energy: -0.005 local terms energy: -18.754137 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 2.027778 Total energy: -32.044111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.044111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.390814 (E_RNA) where: Base-Base interactions energy: -17.484 where: short stacking energy: -9.702 Base-Backbone interact. energy: -0.050 local terms energy: -19.856973 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -5.402 flat angles C4'-P-C4' energy: -5.094 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 2.188889 Total energy: -26.832504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.832504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.633275 (E_RNA) where: Base-Base interactions energy: -19.153 where: short stacking energy: -3.330 Base-Backbone interact. energy: 0.322 local terms energy: -8.802217 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -3.794 flat angles C4'-P-C4' energy: -5.535 flat angles P-C4'-P energy: 4.198 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 2.350000 Total energy: -20.730082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.730082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.688834 (E_RNA) where: Base-Base interactions energy: -9.032 where: short stacking energy: -7.354 Base-Backbone interact. energy: 1.543 local terms energy: -20.199650 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -4.996 flat angles C4'-P-C4' energy: -1.965 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -124.927139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.927139 (E_RNA) where: Base-Base interactions energy: -85.016 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.000 local terms energy: -39.911459 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -6.236 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 1.061111 Total energy: -116.566653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566653 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.001 local terms energy: -32.916826 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.222222 Total energy: -109.018738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.018738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076620 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -30.712 Base-Backbone interact. energy: -0.132 local terms energy: -33.853247 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -5.631 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: 10 ===================================== Write number: 72 Temperature: 1.383333 Total energy: -100.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431413 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.001 local terms energy: -28.980037 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -2.811 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.544444 Total energy: -106.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.210687 (E_RNA) where: Base-Base interactions energy: -78.631 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.221 local terms energy: -27.359087 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.705556 Total energy: -64.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.617851 (E_RNA) where: Base-Base interactions energy: -47.547 where: short stacking energy: -16.401 Base-Backbone interact. energy: -0.009 local terms energy: -17.062326 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -2.245 flat angles C4'-P-C4' energy: -4.917 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.866667 Total energy: -43.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.369027 (E_RNA) where: Base-Base interactions energy: -25.662 where: short stacking energy: -16.764 Base-Backbone interact. energy: -0.002 local terms energy: -21.704373 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -3.531 flat angles C4'-P-C4' energy: -2.747 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 3.513 (S_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: 72 Temperature: 2.027778 Total energy: -27.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.052350 (E_RNA) where: Base-Base interactions energy: -15.192 where: short stacking energy: -6.427 Base-Backbone interact. energy: 0.140 local terms energy: -16.000580 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -3.192 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 3.938 (S_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: 72 Temperature: 2.188889 Total energy: -31.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.069337 (E_RNA) where: Base-Base interactions energy: -17.048 where: short stacking energy: -13.039 Base-Backbone interact. energy: -0.363 local terms energy: -16.658278 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -3.650 flat angles C4'-P-C4' energy: -1.612 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 2.350000 Total energy: -25.129162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.129162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.525864 (E_RNA) where: Base-Base interactions energy: -15.343 where: short stacking energy: -11.900 Base-Backbone interact. energy: -0.171 local terms energy: -12.012402 where: bonds (distance) C4'-P energy: -4.890 bonds (distance) P-C4' energy: -5.279 flat angles C4'-P-C4' energy: -3.060 flat angles P-C4'-P energy: 3.445 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -124.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.276296 (E_RNA) where: Base-Base interactions energy: -85.464 where: short stacking energy: -34.841 Base-Backbone interact. energy: -1.656 local terms energy: -37.156074 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.061111 Total energy: -114.941405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.941405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.951601 (E_RNA) where: Base-Base interactions energy: -77.770 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.001 local terms energy: -37.179799 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.222222 Total energy: -109.844543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.844543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.844543 (E_RNA) where: Base-Base interactions energy: -78.203 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.101 local terms energy: -31.540644 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -4.812 flat angles C4'-P-C4' energy: -6.362 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.383333 Total energy: -103.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.182216 (E_RNA) where: Base-Base interactions energy: -75.474 where: short stacking energy: -27.845 Base-Backbone interact. energy: 2.074 local terms energy: -29.782691 where: bonds (distance) C4'-P energy: -3.726 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -4.961 flat angles P-C4'-P energy: -6.731 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.544444 Total energy: -96.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222813 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.001 local terms energy: -28.899201 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -1.400 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.705556 Total energy: -88.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.955618 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -20.921 Base-Backbone interact. energy: -0.303 local terms energy: -25.181249 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -2.759 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.866667 Total energy: -32.696103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.696103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.903802 (E_RNA) where: Base-Base interactions energy: -12.559 where: short stacking energy: -9.736 Base-Backbone interact. energy: -0.066 local terms energy: -26.278982 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 6.208 (S_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: 73 Temperature: 2.027778 Total energy: -33.907760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.907760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.629159 (E_RNA) where: Base-Base interactions energy: -19.580 where: short stacking energy: -5.799 Base-Backbone interact. energy: -0.094 local terms energy: -17.954969 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -6.832 flat angles C4'-P-C4' energy: -4.231 flat angles P-C4'-P energy: -0.603 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 2.188889 Total energy: -28.529455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.529455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.299773 (E_RNA) where: Base-Base interactions energy: -16.319 where: short stacking energy: -16.319 Base-Backbone interact. energy: -0.092 local terms energy: -16.889494 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -1.632 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -2.319 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 2.350000 Total energy: -18.035628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.035628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.377381 (E_RNA) where: Base-Base interactions energy: -6.857 where: short stacking energy: -4.016 Base-Backbone interact. energy: -0.242 local terms energy: -18.278801 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -1.704 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: 3.607 Dist. restrs. and SS energy: 7.342 (S_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: 74 Temperature: 0.900000 Total energy: -120.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.400766 (E_RNA) where: Base-Base interactions energy: -81.765 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.682 local terms energy: -37.953572 where: bonds (distance) C4'-P energy: -6.366 bonds (distance) P-C4' energy: -8.527 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -7.278 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 1.061111 Total energy: -119.987822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.987822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.987822 (E_RNA) where: Base-Base interactions energy: -83.598 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.365 local terms energy: -36.024485 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -5.093 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.222222 Total energy: -113.766517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.766517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.792197 (E_RNA) where: Base-Base interactions energy: -82.906 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.637 local terms energy: -30.248939 where: bonds (distance) C4'-P energy: -4.532 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -4.478 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.998 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: 10 ===================================== Write number: 74 Temperature: 1.383333 Total energy: -97.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.295270 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.007 local terms energy: -25.631188 where: bonds (distance) C4'-P energy: -2.165 bonds (distance) P-C4' energy: -5.910 flat angles C4'-P-C4' energy: -3.842 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.544444 Total energy: -97.242434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.453090 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -24.332 Base-Backbone interact. energy: -1.149 local terms energy: -25.848596 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -3.918 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.705556 Total energy: -45.494483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.494483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.614663 (E_RNA) where: Base-Base interactions energy: -31.142 where: short stacking energy: -8.511 Base-Backbone interact. energy: -0.094 local terms energy: -15.378544 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -5.367 flat angles C4'-P-C4' energy: -3.499 flat angles P-C4'-P energy: -0.958 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.866667 Total energy: -41.823994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.823994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.207083 (E_RNA) where: Base-Base interactions energy: -21.242 where: short stacking energy: -7.518 Base-Backbone interact. energy: -0.016 local terms energy: -22.948238 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 2.027778 Total energy: -28.320268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.320268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.331004 (E_RNA) where: Base-Base interactions energy: -18.521 where: short stacking energy: -9.210 Base-Backbone interact. energy: 1.664 local terms energy: -18.473844 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -5.252 flat angles P-C4'-P energy: -0.380 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 7.011 (S_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: 2.188889 Total energy: -24.883110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.883110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.050748 (E_RNA) where: Base-Base interactions energy: -17.086 where: short stacking energy: -9.252 Base-Backbone interact. energy: -0.054 local terms energy: -9.910722 where: bonds (distance) C4'-P energy: -1.807 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -1.234 flat angles P-C4'-P energy: -1.505 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 2.350000 Total energy: -23.311959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.311959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.789201 (E_RNA) where: Base-Base interactions energy: -16.691 where: short stacking energy: -12.223 Base-Backbone interact. energy: -0.448 local terms energy: -7.651044 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -1.866 flat angles C4'-P-C4' energy: -3.013 flat angles P-C4'-P energy: 2.631 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -115.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958295 (E_RNA) where: Base-Base interactions energy: -82.319 where: short stacking energy: -36.486 Base-Backbone interact. energy: -0.008 local terms energy: -33.631416 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 1.061111 Total energy: -113.869755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869805 (E_RNA) where: Base-Base interactions energy: -76.570 where: short stacking energy: -29.022 Base-Backbone interact. energy: -0.371 local terms energy: -36.928323 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.222222 Total energy: -113.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184485 (E_RNA) where: Base-Base interactions energy: -77.508 where: short stacking energy: -30.696 Base-Backbone interact. energy: 0.166 local terms energy: -35.842622 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -9.114 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: 10 ===================================== Write number: 75 Temperature: 1.383333 Total energy: -106.206627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.206627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.206627 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.286 local terms energy: -30.454581 where: bonds (distance) C4'-P energy: -5.146 bonds (distance) P-C4' energy: -5.984 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -6.383 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.544444 Total energy: -94.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.570192 (E_RNA) where: Base-Base interactions energy: -68.128 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.000 local terms energy: -26.442058 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -6.249 flat angles P-C4'-P energy: 0.757 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.705556 Total energy: -39.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.033332 (E_RNA) where: Base-Base interactions energy: -24.273 where: short stacking energy: -12.490 Base-Backbone interact. energy: -0.039 local terms energy: -18.721533 where: bonds (distance) C4'-P energy: -3.142 bonds (distance) P-C4' energy: -1.991 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.866667 Total energy: -39.621996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.621996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.653566 (E_RNA) where: Base-Base interactions energy: -26.649 where: short stacking energy: -4.455 Base-Backbone interact. energy: -0.348 local terms energy: -15.655945 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -2.026 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 2.027778 Total energy: -27.003094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.003094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.732151 (E_RNA) where: Base-Base interactions energy: -14.704 where: short stacking energy: -12.320 Base-Backbone interact. energy: -1.058 local terms energy: -15.970654 where: bonds (distance) C4'-P energy: -1.043 bonds (distance) P-C4' energy: -2.624 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 4.729 (S_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: 75 Temperature: 2.188889 Total energy: -25.668316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.668316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.701057 (E_RNA) where: Base-Base interactions energy: -13.295 where: short stacking energy: -13.295 Base-Backbone interact. energy: 0.696 local terms energy: -22.102053 where: bonds (distance) C4'-P energy: -3.129 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 9.033 (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: 2 ===================================== Write number: 75 Temperature: 2.350000 Total energy: -24.611178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.611178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.901377 (E_RNA) where: Base-Base interactions energy: -13.520 where: short stacking energy: 0.400 Base-Backbone interact. energy: -0.191 local terms energy: -14.190116 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: 1.362 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -119.796215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.796215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.846624 (E_RNA) where: Base-Base interactions energy: -80.564 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.016 local terms energy: -39.266449 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 1.061111 Total energy: -118.781409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781409 (E_RNA) where: Base-Base interactions energy: -82.339 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.313 local terms energy: -36.130031 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.222222 Total energy: -119.260076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.260076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.260076 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.121 local terms energy: -38.721909 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.383333 Total energy: -104.292438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292438 (E_RNA) where: Base-Base interactions energy: -73.966 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.572 local terms energy: -29.754206 where: bonds (distance) C4'-P energy: -4.507 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -4.870 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.544444 Total energy: -61.607645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.607645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.508110 (E_RNA) where: Base-Base interactions energy: -42.808 where: short stacking energy: -21.517 Base-Backbone interact. energy: -1.308 local terms energy: -20.392613 where: bonds (distance) C4'-P energy: -0.674 bonds (distance) P-C4' energy: -1.714 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.705556 Total energy: -46.570925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.653212 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -16.185 Base-Backbone interact. energy: 0.136 local terms energy: -20.589211 where: bonds (distance) C4'-P energy: -4.135 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.866667 Total energy: -58.642598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.642598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.856539 (E_RNA) where: Base-Base interactions energy: -44.939 where: short stacking energy: -17.107 Base-Backbone interact. energy: -0.025 local terms energy: -13.892555 where: bonds (distance) C4'-P energy: -2.508 bonds (distance) P-C4' energy: -4.929 flat angles C4'-P-C4' energy: -4.743 flat angles P-C4'-P energy: 0.119 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 2.027778 Total energy: -34.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.537949 (E_RNA) where: Base-Base interactions energy: -19.397 where: short stacking energy: -11.467 Base-Backbone interact. energy: -0.033 local terms energy: -17.107727 where: bonds (distance) C4'-P energy: -3.432 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -0.346 flat angles P-C4'-P energy: -3.187 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 2.188889 Total energy: -28.382592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.382592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.019528 (E_RNA) where: Base-Base interactions energy: -14.904 where: short stacking energy: -6.722 Base-Backbone interact. energy: -0.085 local terms energy: -17.030392 where: bonds (distance) C4'-P energy: -3.270 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.251 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: 3.777 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 2.350000 Total energy: -23.932009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.932009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.662051 (E_RNA) where: Base-Base interactions energy: -11.052 where: short stacking energy: -1.662 Base-Backbone interact. energy: -1.273 local terms energy: -17.337119 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -3.126 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 5.730 (S_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: 77 Temperature: 0.900000 Total energy: -121.153541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.153541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.171812 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.003 local terms energy: -35.468341 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -7.560 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -8.496 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: 6 ===================================== Write number: 77 Temperature: 1.061111 Total energy: -115.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.101509 (E_RNA) where: Base-Base interactions energy: -82.829 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.630 local terms energy: -31.642878 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -6.772 flat angles C4'-P-C4' energy: -5.279 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.222222 Total energy: -107.766968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.766968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.815999 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.003 local terms energy: -31.205499 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: 1.575 tors. eta vs tors. theta energy: -7.873 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: 10 ===================================== Write number: 77 Temperature: 1.383333 Total energy: -102.101988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.336386 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -35.398 Base-Backbone interact. energy: -0.000 local terms energy: -33.449020 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.544444 Total energy: -89.684122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.758986 (E_RNA) where: Base-Base interactions energy: -66.154 where: short stacking energy: -24.095 Base-Backbone interact. energy: -0.294 local terms energy: -23.310892 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -2.069 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.705556 Total energy: -49.793723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.793723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.880297 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -14.579 Base-Backbone interact. energy: -0.025 local terms energy: -22.561676 where: bonds (distance) C4'-P energy: -3.498 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 3.087 (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: 7 ===================================== Write number: 77 Temperature: 1.866667 Total energy: -31.384899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.384899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.958843 (E_RNA) where: Base-Base interactions energy: -20.072 where: short stacking energy: -9.594 Base-Backbone interact. energy: -0.823 local terms energy: -15.063727 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -0.325 tors. eta vs tors. theta energy: 4.711 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 2.027778 Total energy: -31.712797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.712797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.841282 (E_RNA) where: Base-Base interactions energy: -21.847 where: short stacking energy: -4.624 Base-Backbone interact. energy: -0.028 local terms energy: -13.965475 where: bonds (distance) C4'-P energy: -4.487 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -2.918 flat angles P-C4'-P energy: 0.593 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 4.128 (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: 4 ===================================== Write number: 77 Temperature: 2.188889 Total energy: -24.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.036086 (E_RNA) where: Base-Base interactions energy: -14.990 where: short stacking energy: -12.335 Base-Backbone interact. energy: 2.195 local terms energy: -15.240836 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -0.281 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 2.350000 Total energy: -27.067446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.067446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.367114 (E_RNA) where: Base-Base interactions energy: -18.445 where: short stacking energy: -10.877 Base-Backbone interact. energy: -0.000 local terms energy: -11.922195 where: bonds (distance) C4'-P energy: -4.159 bonds (distance) P-C4' energy: -3.674 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: 1.775 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -118.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.676207 (E_RNA) where: Base-Base interactions energy: -82.824 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.027 local terms energy: -35.825192 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -4.782 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 1.061111 Total energy: -116.179104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.179104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.179104 (E_RNA) where: Base-Base interactions energy: -79.759 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.508 local terms energy: -35.912498 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.222222 Total energy: -108.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170059 (E_RNA) where: Base-Base interactions energy: -75.162 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.002 local terms energy: -33.006315 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.383333 Total energy: -105.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926016 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -28.289 Base-Backbone interact. energy: -1.192 local terms energy: -34.551705 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.544444 Total energy: -103.832252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944064 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.275 local terms energy: -28.829829 where: bonds (distance) C4'-P energy: -3.801 bonds (distance) P-C4' energy: -6.412 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.705556 Total energy: -55.256729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.256729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.610415 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -12.507 Base-Backbone interact. energy: -0.483 local terms energy: -21.866190 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -1.177 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.866667 Total energy: -35.883050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.883050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.346643 (E_RNA) where: Base-Base interactions energy: -25.084 where: short stacking energy: -11.261 Base-Backbone interact. energy: -0.263 local terms energy: -11.998874 where: bonds (distance) C4'-P energy: -2.247 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -4.864 flat angles P-C4'-P energy: -0.227 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 2.027778 Total energy: -37.717065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.717065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.039314 (E_RNA) where: Base-Base interactions energy: -20.658 where: short stacking energy: -4.646 Base-Backbone interact. energy: -0.307 local terms energy: -18.074913 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -3.905 flat angles P-C4'-P energy: -0.996 tors. eta vs tors. theta energy: -0.126 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 2.188889 Total energy: -25.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.166812 (E_RNA) where: Base-Base interactions energy: -12.245 where: short stacking energy: -5.036 Base-Backbone interact. energy: -0.083 local terms energy: -17.837919 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -3.857 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 2.350000 Total energy: -18.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.129411 (E_RNA) where: Base-Base interactions energy: -8.094 where: short stacking energy: -5.622 Base-Backbone interact. energy: 0.060 local terms energy: -17.094804 where: bonds (distance) C4'-P energy: -2.057 bonds (distance) P-C4' energy: -5.517 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -119.405070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.405070 (E_RNA) where: Base-Base interactions energy: -80.871 where: short stacking energy: -33.764 Base-Backbone interact. energy: -1.115 local terms energy: -37.419086 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.061111 Total energy: -119.170535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.170535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.175499 (E_RNA) where: Base-Base interactions energy: -81.543 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.535 local terms energy: -37.097596 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.222222 Total energy: -116.578557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.578557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.578557 (E_RNA) where: Base-Base interactions energy: -79.969 where: short stacking energy: -39.226 Base-Backbone interact. energy: -0.002 local terms energy: -36.607540 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -6.167 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -8.330 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.383333 Total energy: -101.094085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.411178 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -31.364 Base-Backbone interact. energy: -0.000 local terms energy: -28.820440 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.482 flat angles C4'-P-C4' energy: -5.657 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.544444 Total energy: -99.536827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.600607 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -29.090 Base-Backbone interact. energy: -1.886 local terms energy: -27.980970 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -6.132 flat angles C4'-P-C4' energy: -5.115 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -5.647 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: 79 Temperature: 1.705556 Total energy: -47.330620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.330620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.777003 (E_RNA) where: Base-Base interactions energy: -37.329 where: short stacking energy: -17.162 Base-Backbone interact. energy: -0.133 local terms energy: -10.314789 where: bonds (distance) C4'-P energy: 1.047 bonds (distance) P-C4' energy: -4.551 flat angles C4'-P-C4' energy: -4.670 flat angles P-C4'-P energy: -1.242 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.866667 Total energy: -52.963449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.963449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.632676 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -16.655 Base-Backbone interact. energy: -0.034 local terms energy: -16.237862 where: bonds (distance) C4'-P energy: -2.933 bonds (distance) P-C4' energy: -2.691 flat angles C4'-P-C4' energy: -4.541 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 2.027778 Total energy: -45.182787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.929337 (E_RNA) where: Base-Base interactions energy: -32.958 where: short stacking energy: -8.441 Base-Backbone interact. energy: -0.007 local terms energy: -12.963657 where: bonds (distance) C4'-P energy: -6.048 bonds (distance) P-C4' energy: -4.239 flat angles C4'-P-C4' energy: 1.846 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 2.188889 Total energy: -30.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.046771 (E_RNA) where: Base-Base interactions energy: -20.247 where: short stacking energy: -13.769 Base-Backbone interact. energy: -0.100 local terms energy: -16.700184 where: bonds (distance) C4'-P energy: -0.070 bonds (distance) P-C4' energy: -4.596 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 2.350000 Total energy: -25.670903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.852176 (E_RNA) where: Base-Base interactions energy: -19.849 where: short stacking energy: -7.814 Base-Backbone interact. energy: 1.878 local terms energy: -15.880743 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -4.636 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -0.129 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 8.181 (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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -123.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.042239 (E_RNA) where: Base-Base interactions energy: -84.731 where: short stacking energy: -32.034 Base-Backbone interact. energy: -1.139 local terms energy: -37.172255 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -9.215 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: 3 ===================================== Write number: 80 Temperature: 1.061111 Total energy: -117.024356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.024356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.024356 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -35.193 Base-Backbone interact. energy: -0.008 local terms energy: -31.918854 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -4.370 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.222222 Total energy: -112.425778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.425778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.433177 (E_RNA) where: Base-Base interactions energy: -80.528 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.064 local terms energy: -31.841612 where: bonds (distance) C4'-P energy: -4.602 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.952 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -8.322 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: 80 Temperature: 1.383333 Total energy: -109.562024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.562024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.569362 (E_RNA) where: Base-Base interactions energy: -76.469 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.002 local terms energy: -33.098521 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -5.065 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: 5 ===================================== Write number: 80 Temperature: 1.544444 Total energy: -96.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.157091 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.008 local terms energy: -25.740739 where: bonds (distance) C4'-P energy: -2.617 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -5.255 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.705556 Total energy: -70.094366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.094366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.260523 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -17.954 Base-Backbone interact. energy: -0.117 local terms energy: -22.132600 where: bonds (distance) C4'-P energy: -4.677 bonds (distance) P-C4' energy: -6.857 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -1.568 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.866667 Total energy: -51.644061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.644061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.653580 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -14.185 Base-Backbone interact. energy: -0.105 local terms energy: -18.612659 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -5.762 flat angles C4'-P-C4' energy: -0.162 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 2.027778 Total energy: -33.389826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.389826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.245213 (E_RNA) where: Base-Base interactions energy: -20.925 where: short stacking energy: -10.548 Base-Backbone interact. energy: -0.015 local terms energy: -15.305220 where: bonds (distance) C4'-P energy: -3.920 bonds (distance) P-C4' energy: -5.404 flat angles C4'-P-C4' energy: -2.159 flat angles P-C4'-P energy: -2.404 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 2.188889 Total energy: -31.965159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.965159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.667612 (E_RNA) where: Base-Base interactions energy: -11.257 where: short stacking energy: -10.299 Base-Backbone interact. energy: -0.302 local terms energy: -26.108789 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 2.350000 Total energy: -18.502256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.502256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.297707 (E_RNA) where: Base-Base interactions energy: -18.550 where: short stacking energy: -11.036 Base-Backbone interact. energy: 0.402 local terms energy: -6.149594 where: bonds (distance) C4'-P energy: 0.800 bonds (distance) P-C4' energy: -3.116 flat angles C4'-P-C4' energy: -3.989 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -119.948149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.003242 (E_RNA) where: Base-Base interactions energy: -84.064 where: short stacking energy: -35.832 Base-Backbone interact. energy: -1.211 local terms energy: -34.728202 where: bonds (distance) C4'-P energy: -5.915 bonds (distance) P-C4' energy: -8.019 flat angles C4'-P-C4' energy: -5.762 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -9.221 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: 10 ===================================== Write number: 81 Temperature: 1.061111 Total energy: -121.303711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.303711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.303711 (E_RNA) where: Base-Base interactions energy: -85.976 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.001 local terms energy: -35.326805 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.222222 Total energy: -112.220059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.481041 (E_RNA) where: Base-Base interactions energy: -77.639 where: short stacking energy: -34.143 Base-Backbone interact. energy: -0.000 local terms energy: -34.841687 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.383333 Total energy: -104.979191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.979191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.302679 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.000 local terms energy: -34.561974 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -5.788 flat angles C4'-P-C4' energy: -5.289 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.544444 Total energy: -97.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.728950 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.376 local terms energy: -29.402140 where: bonds (distance) C4'-P energy: -5.376 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.705556 Total energy: -89.162121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.162121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.255676 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.000 local terms energy: -22.142062 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -3.652 flat angles C4'-P-C4' energy: -4.938 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -3.846 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: 4 ===================================== Write number: 81 Temperature: 1.866667 Total energy: -32.942385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.942385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.625098 (E_RNA) where: Base-Base interactions energy: -25.371 where: short stacking energy: -20.659 Base-Backbone interact. energy: -0.101 local terms energy: -10.152434 where: bonds (distance) C4'-P energy: -4.478 bonds (distance) P-C4' energy: -5.225 flat angles C4'-P-C4' energy: 1.438 flat angles P-C4'-P energy: -0.575 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 2.027778 Total energy: -31.526408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.526408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.232648 (E_RNA) where: Base-Base interactions energy: -14.111 where: short stacking energy: -11.597 Base-Backbone interact. energy: -0.022 local terms energy: -20.099350 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -4.860 flat angles C4'-P-C4' energy: -2.592 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 2.188889 Total energy: -19.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.464487 (E_RNA) where: Base-Base interactions energy: -16.123 where: short stacking energy: -10.845 Base-Backbone interact. energy: -0.530 local terms energy: -8.812392 where: bonds (distance) C4'-P energy: -2.599 bonds (distance) P-C4' energy: -3.554 flat angles C4'-P-C4' energy: 1.865 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 2.350000 Total energy: -25.810742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.810742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.127801 (E_RNA) where: Base-Base interactions energy: -12.746 where: short stacking energy: -7.001 Base-Backbone interact. energy: -0.025 local terms energy: -16.356378 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -5.302 flat angles C4'-P-C4' energy: -2.961 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -120.815545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.815545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.815545 (E_RNA) where: Base-Base interactions energy: -84.204 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.681 local terms energy: -35.930322 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -9.610 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 1.061111 Total energy: -118.959633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.959633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.959633 (E_RNA) where: Base-Base interactions energy: -82.966 where: short stacking energy: -34.729 Base-Backbone interact. energy: -0.000 local terms energy: -35.993642 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -5.543 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.222222 Total energy: -109.227334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.227334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.232969 (E_RNA) where: Base-Base interactions energy: -75.415 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.925 local terms energy: -32.893005 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.383333 Total energy: -104.950083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.950083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972679 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.002 local terms energy: -26.597181 where: bonds (distance) C4'-P energy: -0.861 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: 0.033 tors. eta vs tors. theta energy: -8.330 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: 82 Temperature: 1.544444 Total energy: -97.052165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153851 (E_RNA) where: Base-Base interactions energy: -70.660 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.464 local terms energy: -26.029941 where: bonds (distance) C4'-P energy: 0.539 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.705556 Total energy: -52.506167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.506167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.639398 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.005 local terms energy: -25.078658 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -3.956 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.866667 Total energy: -37.841785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.841785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.987503 (E_RNA) where: Base-Base interactions energy: -29.144 where: short stacking energy: -14.204 Base-Backbone interact. energy: -0.069 local terms energy: -10.774874 where: bonds (distance) C4'-P energy: -2.791 bonds (distance) P-C4' energy: -5.780 flat angles C4'-P-C4' energy: -5.288 flat angles P-C4'-P energy: 1.256 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 2.027778 Total energy: -30.063077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.063077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.625093 (E_RNA) where: Base-Base interactions energy: -17.759 where: short stacking energy: -9.521 Base-Backbone interact. energy: 1.904 local terms energy: -15.770712 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -4.986 flat angles C4'-P-C4' energy: -5.112 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 2.188889 Total energy: -49.019129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.019129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.665056 (E_RNA) where: Base-Base interactions energy: -34.289 where: short stacking energy: -17.212 Base-Backbone interact. energy: 0.960 local terms energy: -17.335425 where: bonds (distance) C4'-P energy: -6.617 bonds (distance) P-C4' energy: -3.932 flat angles C4'-P-C4' energy: -2.887 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 2.350000 Total energy: -21.517917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.517917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.227615 (E_RNA) where: Base-Base interactions energy: -16.033 where: short stacking energy: -10.765 Base-Backbone interact. energy: -0.126 local terms energy: -9.068282 where: bonds (distance) C4'-P energy: -3.220 bonds (distance) P-C4' energy: -0.751 flat angles C4'-P-C4' energy: -1.849 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 3.710 (S_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: 83 Temperature: 0.900000 Total energy: -120.401707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.401707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.438329 (E_RNA) where: Base-Base interactions energy: -85.388 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.045 local terms energy: -35.005422 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -7.252 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: 10 ===================================== Write number: 83 Temperature: 1.061111 Total energy: -115.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.643931 (E_RNA) where: Base-Base interactions energy: -80.751 where: short stacking energy: -33.720 Base-Backbone interact. energy: -2.224 local terms energy: -32.669098 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -5.223 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.222222 Total energy: -109.766348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920827 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.375 local terms energy: -36.352997 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.383333 Total energy: -113.508489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.508489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.575282 (E_RNA) where: Base-Base interactions energy: -77.395 where: short stacking energy: -29.357 Base-Backbone interact. energy: -1.595 local terms energy: -34.585078 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.544444 Total energy: -99.630714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.630714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658096 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.389 local terms energy: -31.461676 where: bonds (distance) C4'-P energy: -4.595 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -6.267 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: 9 ===================================== Write number: 83 Temperature: 1.705556 Total energy: -41.924804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.924804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.945176 (E_RNA) where: Base-Base interactions energy: -23.072 where: short stacking energy: -9.323 Base-Backbone interact. energy: 2.014 local terms energy: -21.887540 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -1.847 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.866667 Total energy: -58.816958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.816958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.447268 (E_RNA) where: Base-Base interactions energy: -39.629 where: short stacking energy: -15.730 Base-Backbone interact. energy: -0.192 local terms energy: -19.626368 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -1.924 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 2.027778 Total energy: -28.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.980283 (E_RNA) where: Base-Base interactions energy: -18.172 where: short stacking energy: -4.393 Base-Backbone interact. energy: -0.096 local terms energy: -16.712106 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -5.929 flat angles C4'-P-C4' energy: -2.548 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 2.188889 Total energy: -36.190715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.190715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.058840 (E_RNA) where: Base-Base interactions energy: -15.627 where: short stacking energy: -11.465 Base-Backbone interact. energy: -0.001 local terms energy: -25.430778 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.301 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 2.350000 Total energy: -22.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.215257 (E_RNA) where: Base-Base interactions energy: -11.382 where: short stacking energy: -3.896 Base-Backbone interact. energy: -0.005 local terms energy: -14.828484 where: bonds (distance) C4'-P energy: -4.687 bonds (distance) P-C4' energy: -3.768 flat angles C4'-P-C4' energy: -5.712 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: 5.020 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -121.007917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.007917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.007917 (E_RNA) where: Base-Base interactions energy: -85.593 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.027 local terms energy: -35.388419 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -8.061 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 1.061111 Total energy: -114.867910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.867910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.867910 (E_RNA) where: Base-Base interactions energy: -82.397 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.628 local terms energy: -31.843362 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -2.487 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.222222 Total energy: -114.170966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.170966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.170966 (E_RNA) where: Base-Base interactions energy: -78.706 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.050 local terms energy: -35.415139 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -6.450 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.383333 Total energy: -110.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.573184 (E_RNA) where: Base-Base interactions energy: -80.212 where: short stacking energy: -32.129 Base-Backbone interact. energy: -0.005 local terms energy: -30.356626 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.544444 Total energy: -97.814919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.814919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893328 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.102 local terms energy: -26.354670 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -6.291 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.705556 Total energy: -47.926037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.926037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.398034 (E_RNA) where: Base-Base interactions energy: -30.180 where: short stacking energy: -10.834 Base-Backbone interact. energy: -0.043 local terms energy: -18.175357 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -1.061 flat angles P-C4'-P energy: -1.582 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.866667 Total energy: -53.583730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.583730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.286527 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -8.661 Base-Backbone interact. energy: -0.073 local terms energy: -23.216231 where: bonds (distance) C4'-P energy: -0.544 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 2.027778 Total energy: -47.634247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.634247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.440082 (E_RNA) where: Base-Base interactions energy: -23.712 where: short stacking energy: -14.277 Base-Backbone interact. energy: -0.013 local terms energy: -25.715453 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 1.806 (S_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: 84 Temperature: 2.188889 Total energy: -18.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -22.756329 (E_RNA) where: Base-Base interactions energy: -6.243 where: short stacking energy: -6.743 Base-Backbone interact. energy: 0.152 local terms energy: -16.665841 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -2.967 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -2.984 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 4.426 (S_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: 84 Temperature: 2.350000 Total energy: -17.765871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -17.765871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.998716 (E_RNA) where: Base-Base interactions energy: -5.663 where: short stacking energy: -4.176 Base-Backbone interact. energy: -0.220 local terms energy: -20.115305 where: bonds (distance) C4'-P energy: -2.852 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -122.869158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.869158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.872689 (E_RNA) where: Base-Base interactions energy: -86.761 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.000 local terms energy: -36.111437 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 1.061111 Total energy: -115.870971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.870971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.919632 (E_RNA) where: Base-Base interactions energy: -81.467 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.019 local terms energy: -34.433797 where: bonds (distance) C4'-P energy: -4.947 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.222222 Total energy: -99.057352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.057352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.057352 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -24.979 Base-Backbone interact. energy: -1.259 local terms energy: -26.969404 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.173 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.383333 Total energy: -103.623615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.623615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.625732 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.017 local terms energy: -25.813534 where: bonds (distance) C4'-P energy: -3.162 bonds (distance) P-C4' energy: -7.339 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -2.254 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.544444 Total energy: -47.637692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.637692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.406219 (E_RNA) where: Base-Base interactions energy: -30.347 where: short stacking energy: -15.704 Base-Backbone interact. energy: -0.011 local terms energy: -21.048103 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -3.434 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.705556 Total energy: -72.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.243030 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -19.092 Base-Backbone interact. energy: -0.135 local terms energy: -18.106862 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -2.139 flat angles C4'-P-C4' energy: -5.649 flat angles P-C4'-P energy: -3.092 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.866667 Total energy: -40.484798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.484798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.701600 (E_RNA) where: Base-Base interactions energy: -23.145 where: short stacking energy: -9.345 Base-Backbone interact. energy: -0.002 local terms energy: -18.554094 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -4.097 flat angles C4'-P-C4' energy: -4.405 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 2.027778 Total energy: -42.653731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.653731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.825369 (E_RNA) where: Base-Base interactions energy: -28.408 where: short stacking energy: -10.815 Base-Backbone interact. energy: -0.029 local terms energy: -14.388261 where: bonds (distance) C4'-P energy: -4.480 bonds (distance) P-C4' energy: -1.905 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 2.188889 Total energy: -20.981577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.981577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.796208 (E_RNA) where: Base-Base interactions energy: -15.191 where: short stacking energy: -2.475 Base-Backbone interact. energy: -0.206 local terms energy: -10.399007 where: bonds (distance) C4'-P energy: -1.237 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: 0.297 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 4.815 (S_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: 85 Temperature: 2.350000 Total energy: -29.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.416079 (E_RNA) where: Base-Base interactions energy: -18.230 where: short stacking energy: -12.558 Base-Backbone interact. energy: -0.003 local terms energy: -14.182861 where: bonds (distance) C4'-P energy: -3.622 bonds (distance) P-C4' energy: -3.467 flat angles C4'-P-C4' energy: -5.110 flat angles P-C4'-P energy: -0.958 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 3.085 (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: 86 Temperature: 0.900000 Total energy: -123.913055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.913055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.913055 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.334 local terms energy: -38.693873 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 1.061111 Total energy: -116.865587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.865587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.865587 (E_RNA) where: Base-Base interactions energy: -80.248 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.000 local terms energy: -36.617928 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.222222 Total energy: -110.142145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.142145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.219905 (E_RNA) where: Base-Base interactions energy: -79.692 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.178 local terms energy: -30.349366 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.383333 Total energy: -103.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168443 (E_RNA) where: Base-Base interactions energy: -75.371 where: short stacking energy: -29.083 Base-Backbone interact. energy: -0.558 local terms energy: -27.239913 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -4.275 flat angles C4'-P-C4' energy: -4.974 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.544444 Total energy: -85.927257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.939100 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -22.011 Base-Backbone interact. energy: -0.006 local terms energy: -25.640396 where: bonds (distance) C4'-P energy: -4.400 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -4.141 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -5.520 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: 3 ===================================== Write number: 86 Temperature: 1.705556 Total energy: -39.695739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.695739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.734272 (E_RNA) where: Base-Base interactions energy: -25.525 where: short stacking energy: -14.211 Base-Backbone interact. energy: -0.086 local terms energy: -16.123153 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: 0.315 flat angles C4'-P-C4' energy: -5.170 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.866667 Total energy: -34.738842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.738842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.541658 (E_RNA) where: Base-Base interactions energy: -18.989 where: short stacking energy: -7.992 Base-Backbone interact. energy: -0.574 local terms energy: -19.978514 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -5.228 flat angles C4'-P-C4' energy: -5.190 flat angles P-C4'-P energy: -1.892 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 4.803 (S_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: 86 Temperature: 2.027778 Total energy: -31.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.122819 (E_RNA) where: Base-Base interactions energy: -20.528 where: short stacking energy: -9.726 Base-Backbone interact. energy: -0.023 local terms energy: -17.571228 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -3.177 flat angles C4'-P-C4' energy: -4.781 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 2.188889 Total energy: -21.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.916527 (E_RNA) where: Base-Base interactions energy: -10.910 where: short stacking energy: -7.393 Base-Backbone interact. energy: 0.470 local terms energy: -14.476359 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -2.135 flat angles C4'-P-C4' energy: -3.430 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 2.350000 Total energy: -25.412769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.620472 (E_RNA) where: Base-Base interactions energy: -9.198 where: short stacking energy: -6.961 Base-Backbone interact. energy: -0.005 local terms energy: -19.417235 where: bonds (distance) C4'-P energy: -3.594 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -4.792 flat angles P-C4'-P energy: -2.779 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -122.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.921896 (E_RNA) where: Base-Base interactions energy: -84.842 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.920 local terms energy: -37.159587 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.031 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 1.061111 Total energy: -114.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134769 (E_RNA) where: Base-Base interactions energy: -81.725 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.023 local terms energy: -32.387065 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.222222 Total energy: -115.618224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.618224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.618224 (E_RNA) where: Base-Base interactions energy: -78.260 where: short stacking energy: -33.473 Base-Backbone interact. energy: -0.014 local terms energy: -37.344389 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.383333 Total energy: -105.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333704 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -30.298 Base-Backbone interact. energy: -1.748 local terms energy: -31.968907 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.544444 Total energy: -56.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.124779 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -11.594 Base-Backbone interact. energy: -0.160 local terms energy: -15.843995 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -4.452 flat angles P-C4'-P energy: -1.407 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.705556 Total energy: -96.484523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.484523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.484523 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -24.509 Base-Backbone interact. energy: 2.273 local terms energy: -28.919618 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -4.315 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.866667 Total energy: -41.119157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.119157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.080103 (E_RNA) where: Base-Base interactions energy: -24.158 where: short stacking energy: -13.465 Base-Backbone interact. energy: -0.173 local terms energy: -18.748588 where: bonds (distance) C4'-P energy: -4.715 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -5.992 flat angles P-C4'-P energy: -1.023 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 1.961 (S_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: 87 Temperature: 2.027778 Total energy: -43.587046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.587046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.948441 (E_RNA) where: Base-Base interactions energy: -23.258 where: short stacking energy: -13.338 Base-Backbone interact. energy: -0.182 local terms energy: -21.509200 where: bonds (distance) C4'-P energy: -3.085 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -1.934 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 2.188889 Total energy: -38.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.444024 (E_RNA) where: Base-Base interactions energy: -18.787 where: short stacking energy: -12.392 Base-Backbone interact. energy: 0.612 local terms energy: -24.268945 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -3.275 flat angles P-C4'-P energy: -0.701 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 2.350000 Total energy: -25.307649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.307649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.205545 (E_RNA) where: Base-Base interactions energy: -9.684 where: short stacking energy: -5.737 Base-Backbone interact. energy: -0.097 local terms energy: -17.424575 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -3.052 flat angles P-C4'-P energy: -1.021 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -120.945655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.945655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953802 (E_RNA) where: Base-Base interactions energy: -83.356 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.024 local terms energy: -37.573168 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 1.061111 Total energy: -114.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.249538 (E_RNA) where: Base-Base interactions energy: -78.846 where: short stacking energy: -31.588 Base-Backbone interact. energy: -1.640 local terms energy: -33.763436 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.867 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -7.624 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: 7 ===================================== Write number: 88 Temperature: 1.222222 Total energy: -106.638744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.832552 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -26.150 Base-Backbone interact. energy: -1.899 local terms energy: -33.323768 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -5.605 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.383333 Total energy: -100.592110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.592110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623088 (E_RNA) where: Base-Base interactions energy: -75.285 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.058 local terms energy: -25.279780 where: bonds (distance) C4'-P energy: -0.720 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -4.931 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: 8 ===================================== Write number: 88 Temperature: 1.544444 Total energy: -77.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.048427 (E_RNA) where: Base-Base interactions energy: -57.793 where: short stacking energy: -20.570 Base-Backbone interact. energy: -0.054 local terms energy: -19.202078 where: bonds (distance) C4'-P energy: -5.090 bonds (distance) P-C4' energy: -5.532 flat angles C4'-P-C4' energy: -4.567 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: 0.151 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.705556 Total energy: -87.595755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700691 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -28.488 Base-Backbone interact. energy: 0.577 local terms energy: -21.018217 where: bonds (distance) C4'-P energy: -1.602 bonds (distance) P-C4' energy: -3.970 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.866667 Total energy: -38.434789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.434789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.497618 (E_RNA) where: Base-Base interactions energy: -21.697 where: short stacking energy: -10.631 Base-Backbone interact. energy: -0.246 local terms energy: -19.554390 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -5.702 flat angles C4'-P-C4' energy: -4.740 flat angles P-C4'-P energy: -0.775 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 2.027778 Total energy: -41.462485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.462485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.464728 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -12.774 Base-Backbone interact. energy: -0.010 local terms energy: -14.840733 where: bonds (distance) C4'-P energy: -4.533 bonds (distance) P-C4' energy: -3.104 flat angles C4'-P-C4' energy: -1.826 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 2.188889 Total energy: -29.490150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.490150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.886956 (E_RNA) where: Base-Base interactions energy: -20.839 where: short stacking energy: -8.039 Base-Backbone interact. energy: 0.982 local terms energy: -14.029401 where: bonds (distance) C4'-P energy: -1.772 bonds (distance) P-C4' energy: -3.360 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 2.350000 Total energy: -35.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.714089 (E_RNA) where: Base-Base interactions energy: -23.153 where: short stacking energy: -12.476 Base-Backbone interact. energy: -0.027 local terms energy: -13.533902 where: bonds (distance) C4'-P energy: -0.349 bonds (distance) P-C4' energy: -4.895 flat angles C4'-P-C4' energy: -3.898 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -122.842223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.842223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.855080 (E_RNA) where: Base-Base interactions energy: -85.404 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.763 local terms energy: -36.688676 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 1.061111 Total energy: -120.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.286272 (E_RNA) where: Base-Base interactions energy: -81.512 where: short stacking energy: -32.538 Base-Backbone interact. energy: -2.239 local terms energy: -36.534915 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.222222 Total energy: -108.621105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.621105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.625190 (E_RNA) where: Base-Base interactions energy: -79.036 where: short stacking energy: -30.108 Base-Backbone interact. energy: 1.293 local terms energy: -30.881895 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -5.722 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.383333 Total energy: -97.910421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.910421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951507 (E_RNA) where: Base-Base interactions energy: -69.672 where: short stacking energy: -25.645 Base-Backbone interact. energy: -0.017 local terms energy: -28.262585 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.183 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.544444 Total energy: -87.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.751486 (E_RNA) where: Base-Base interactions energy: -62.729 where: short stacking energy: -21.745 Base-Backbone interact. energy: -1.004 local terms energy: -24.018181 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -3.152 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.705556 Total energy: -66.845846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.845846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.901403 (E_RNA) where: Base-Base interactions energy: -49.402 where: short stacking energy: -19.212 Base-Backbone interact. energy: -0.068 local terms energy: -17.431321 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -5.916 flat angles C4'-P-C4' energy: -4.492 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.866667 Total energy: -53.955908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.955908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.397489 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -9.507 Base-Backbone interact. energy: 0.579 local terms energy: -25.030684 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 1.442 (S_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: 89 Temperature: 2.027778 Total energy: -24.398445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.398445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.913291 (E_RNA) where: Base-Base interactions energy: -12.330 where: short stacking energy: -11.820 Base-Backbone interact. energy: -0.039 local terms energy: -17.544643 where: bonds (distance) C4'-P energy: -5.721 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -1.755 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 2.188889 Total energy: -43.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.780364 (E_RNA) where: Base-Base interactions energy: -29.308 where: short stacking energy: -15.254 Base-Backbone interact. energy: -0.066 local terms energy: -16.406644 where: bonds (distance) C4'-P energy: -3.376 bonds (distance) P-C4' energy: -6.075 flat angles C4'-P-C4' energy: -1.562 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 2.350000 Total energy: -23.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.843623 (E_RNA) where: Base-Base interactions energy: -20.912 where: short stacking energy: -10.611 Base-Backbone interact. energy: -0.013 local terms energy: -4.918886 where: bonds (distance) C4'-P energy: -2.205 bonds (distance) P-C4' energy: -3.128 flat angles C4'-P-C4' energy: -1.228 flat angles P-C4'-P energy: 3.105 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -119.594124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.594124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.594124 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.045 local terms energy: -37.805701 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 1.061111 Total energy: -117.541626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541626 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.972 local terms energy: -39.644101 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.222222 Total energy: -107.956039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.956039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982257 (E_RNA) where: Base-Base interactions energy: -75.707 where: short stacking energy: -32.847 Base-Backbone interact. energy: -0.006 local terms energy: -32.268380 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.283 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: 5 ===================================== Write number: 90 Temperature: 1.383333 Total energy: -105.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.950864 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.662 local terms energy: -33.562893 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.544444 Total energy: -56.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.285084 (E_RNA) where: Base-Base interactions energy: -35.826 where: short stacking energy: -12.074 Base-Backbone interact. energy: -0.030 local terms energy: -21.429149 where: bonds (distance) C4'-P energy: -3.453 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -2.761 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.705556 Total energy: -51.052157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.052157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.979482 (E_RNA) where: Base-Base interactions energy: -38.719 where: short stacking energy: -7.436 Base-Backbone interact. energy: -0.310 local terms energy: -16.950355 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -4.645 flat angles C4'-P-C4' energy: -3.261 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: 0.513 Dist. restrs. and SS energy: 4.927 (S_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: 1.866667 Total energy: -35.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.521128 (E_RNA) where: Base-Base interactions energy: -23.678 where: short stacking energy: -15.138 Base-Backbone interact. energy: -0.000 local terms energy: -12.843120 where: bonds (distance) C4'-P energy: 3.043 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -5.478 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 2.027778 Total energy: -31.412269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.412269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.238156 (E_RNA) where: Base-Base interactions energy: -20.616 where: short stacking energy: -7.699 Base-Backbone interact. energy: 1.718 local terms energy: -16.340577 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -4.045 flat angles C4'-P-C4' energy: -2.654 flat angles P-C4'-P energy: 0.658 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 2.188889 Total energy: -28.809454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.809454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.847708 (E_RNA) where: Base-Base interactions energy: -16.370 where: short stacking energy: -6.386 Base-Backbone interact. energy: 0.916 local terms energy: -15.393931 where: bonds (distance) C4'-P energy: -4.449 bonds (distance) P-C4' energy: -2.460 flat angles C4'-P-C4' energy: -4.571 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 2.350000 Total energy: -24.481386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.481386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.841857 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -6.936 Base-Backbone interact. energy: 1.007 local terms energy: -20.695581 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -1.460 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 3.360 (S_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: -120.070919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.111172 (E_RNA) where: Base-Base interactions energy: -80.557 where: short stacking energy: -32.903 Base-Backbone interact. energy: -2.600 local terms energy: -36.954491 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 1.061111 Total energy: -114.465114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483085 (E_RNA) where: Base-Base interactions energy: -82.571 where: short stacking energy: -35.312 Base-Backbone interact. energy: -0.000 local terms energy: -31.911585 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.570 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -2.139 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.222222 Total energy: -112.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.260535 (E_RNA) where: Base-Base interactions energy: -76.244 where: short stacking energy: -30.984 Base-Backbone interact. energy: -2.124 local terms energy: -33.891684 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -7.422 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: 5 ===================================== Write number: 91 Temperature: 1.383333 Total energy: -108.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141365 (E_RNA) where: Base-Base interactions energy: -79.460 where: short stacking energy: -33.524 Base-Backbone interact. energy: 0.750 local terms energy: -29.431287 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.544444 Total energy: -102.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083126 (E_RNA) where: Base-Base interactions energy: -76.130 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.054 local terms energy: -25.898845 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -4.631 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -2.217 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.705556 Total energy: -87.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.610189 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.022 local terms energy: -25.273637 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -5.619 flat angles P-C4'-P energy: -1.696 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.866667 Total energy: -37.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.153325 (E_RNA) where: Base-Base interactions energy: -24.414 where: short stacking energy: -7.519 Base-Backbone interact. energy: -0.432 local terms energy: -16.306467 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -3.069 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -0.904 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 2.027778 Total energy: -32.962420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.871845 (E_RNA) where: Base-Base interactions energy: -14.140 where: short stacking energy: -1.579 Base-Backbone interact. energy: -0.532 local terms energy: -19.199954 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -4.511 flat angles C4'-P-C4' energy: -3.208 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: 2.018 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 2.188889 Total energy: -27.348289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.336697 (E_RNA) where: Base-Base interactions energy: -11.371 where: short stacking energy: -2.257 Base-Backbone interact. energy: -0.102 local terms energy: -17.863268 where: bonds (distance) C4'-P energy: -1.808 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -2.695 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 2.350000 Total energy: -18.480384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.480384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.015002 (E_RNA) where: Base-Base interactions energy: -8.383 where: short stacking energy: -2.332 Base-Backbone interact. energy: -0.128 local terms energy: -16.504240 where: bonds (distance) C4'-P energy: -4.020 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -3.576 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -126.301676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.301676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.369890 (E_RNA) where: Base-Base interactions energy: -87.437 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.293 local terms energy: -38.640010 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 1.061111 Total energy: -123.480344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.480344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483944 (E_RNA) where: Base-Base interactions energy: -86.476 where: short stacking energy: -35.876 Base-Backbone interact. energy: -1.530 local terms energy: -35.478090 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.222222 Total energy: -108.947439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.947439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076770 (E_RNA) where: Base-Base interactions energy: -76.849 where: short stacking energy: -25.853 Base-Backbone interact. energy: -0.141 local terms energy: -32.085988 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -4.437 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.383333 Total energy: -102.829680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.829680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.839752 (E_RNA) where: Base-Base interactions energy: -74.819 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.614 local terms energy: -27.406306 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -4.674 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -4.624 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: 6 ===================================== Write number: 92 Temperature: 1.544444 Total energy: -52.556169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.556169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.045879 (E_RNA) where: Base-Base interactions energy: -40.661 where: short stacking energy: -19.878 Base-Backbone interact. energy: -0.110 local terms energy: -14.274715 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -2.355 flat angles P-C4'-P energy: 3.436 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.705556 Total energy: -68.957148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.957148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.635956 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -20.416 Base-Backbone interact. energy: -0.035 local terms energy: -20.253052 where: bonds (distance) C4'-P energy: -4.312 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -3.511 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.866667 Total energy: -55.467800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.467800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.569848 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -17.284 Base-Backbone interact. energy: -0.076 local terms energy: -21.830600 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -6.550 flat angles C4'-P-C4' energy: -6.376 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 2.027778 Total energy: -34.613145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.613145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.266330 (E_RNA) where: Base-Base interactions energy: -16.459 where: short stacking energy: -9.536 Base-Backbone interact. energy: -0.416 local terms energy: -25.391217 where: bonds (distance) C4'-P energy: -4.110 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.747 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 2.188889 Total energy: -34.623157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.623157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.826829 (E_RNA) where: Base-Base interactions energy: -24.044 where: short stacking energy: -9.992 Base-Backbone interact. energy: -0.069 local terms energy: -11.713773 where: bonds (distance) C4'-P energy: -0.782 bonds (distance) P-C4' energy: -2.371 flat angles C4'-P-C4' energy: -4.844 flat angles P-C4'-P energy: -1.968 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 1.204 (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: 3 ===================================== Write number: 92 Temperature: 2.350000 Total energy: -33.647074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.778908 (E_RNA) where: Base-Base interactions energy: -15.765 where: short stacking energy: -0.388 Base-Backbone interact. energy: -0.019 local terms energy: -20.995086 where: bonds (distance) C4'-P energy: -5.849 bonds (distance) P-C4' energy: -3.861 flat angles C4'-P-C4' energy: -6.314 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -122.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.762788 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -36.333 Base-Backbone interact. energy: -0.644 local terms energy: -37.252154 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -7.909 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: 7 ===================================== Write number: 93 Temperature: 1.061111 Total energy: -118.992807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.992807 (E_RNA) where: Base-Base interactions energy: -83.540 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.049 local terms energy: -35.404415 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.222222 Total energy: -110.601633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.601633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.601633 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.533 local terms energy: -36.542712 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -4.801 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.383333 Total energy: -105.899387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.899387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961979 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.000 local terms energy: -35.197982 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.544444 Total energy: -85.284698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.284698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.447280 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.003 local terms energy: -21.913008 where: bonds (distance) C4'-P energy: -5.511 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -3.889 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.705556 Total energy: -32.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.595102 (E_RNA) where: Base-Base interactions energy: -22.966 where: short stacking energy: -6.595 Base-Backbone interact. energy: -0.049 local terms energy: -12.580210 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -4.036 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -0.396 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 2.875 (S_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: 1.866667 Total energy: -38.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.566354 (E_RNA) where: Base-Base interactions energy: -22.833 where: short stacking energy: -13.401 Base-Backbone interact. energy: -0.046 local terms energy: -20.687513 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -2.850 flat angles P-C4'-P energy: -0.236 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 2.027778 Total energy: -30.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.393442 (E_RNA) where: Base-Base interactions energy: -15.358 where: short stacking energy: -11.339 Base-Backbone interact. energy: -0.085 local terms energy: -17.949716 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -3.342 flat angles P-C4'-P energy: -2.591 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 2.188889 Total energy: -30.410997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.410997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.133137 (E_RNA) where: Base-Base interactions energy: -14.813 where: short stacking energy: -7.659 Base-Backbone interact. energy: -0.023 local terms energy: -17.296397 where: bonds (distance) C4'-P energy: -5.104 bonds (distance) P-C4' energy: -5.992 flat angles C4'-P-C4' energy: -4.360 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 2.350000 Total energy: -29.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.774357 (E_RNA) where: Base-Base interactions energy: -23.902 where: short stacking energy: -16.425 Base-Backbone interact. energy: -0.085 local terms energy: -9.787352 where: bonds (distance) C4'-P energy: -2.848 bonds (distance) P-C4' energy: -2.497 flat angles C4'-P-C4' energy: -3.558 flat angles P-C4'-P energy: 0.541 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -121.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.461510 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -35.239 Base-Backbone interact. energy: -0.017 local terms energy: -37.476530 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 1.061111 Total energy: -118.035312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.035312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063366 (E_RNA) where: Base-Base interactions energy: -80.011 where: short stacking energy: -27.726 Base-Backbone interact. energy: -1.158 local terms energy: -36.894934 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.222222 Total energy: -113.320309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.320309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362145 (E_RNA) where: Base-Base interactions energy: -77.555 where: short stacking energy: -33.129 Base-Backbone interact. energy: -1.036 local terms energy: -34.771192 where: bonds (distance) C4'-P energy: -6.764 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.383333 Total energy: -111.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.249991 (E_RNA) where: Base-Base interactions energy: -77.170 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.103 local terms energy: -33.977004 where: bonds (distance) C4'-P energy: -5.246 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -7.027 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: 6 ===================================== Write number: 94 Temperature: 1.544444 Total energy: -95.017242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.017242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022767 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.002 local terms energy: -27.063246 where: bonds (distance) C4'-P energy: -3.075 bonds (distance) P-C4' energy: -2.847 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -7.407 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: 4 ===================================== Write number: 94 Temperature: 1.705556 Total energy: -95.051063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.089761 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -28.354 Base-Backbone interact. energy: -0.001 local terms energy: -26.093036 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -5.015 flat angles P-C4'-P energy: 0.167 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.866667 Total energy: -43.307185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.307185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.426735 (E_RNA) where: Base-Base interactions energy: -29.502 where: short stacking energy: -15.586 Base-Backbone interact. energy: -0.199 local terms energy: -19.726482 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -2.445 flat angles P-C4'-P energy: -1.544 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 2.027778 Total energy: -34.030437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.030437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.379548 (E_RNA) where: Base-Base interactions energy: -22.087 where: short stacking energy: -10.934 Base-Backbone interact. energy: -0.123 local terms energy: -13.169853 where: bonds (distance) C4'-P energy: -2.384 bonds (distance) P-C4' energy: -2.784 flat angles C4'-P-C4' energy: -2.341 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 2.188889 Total energy: -27.304723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.304723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.949231 (E_RNA) where: Base-Base interactions energy: -19.295 where: short stacking energy: -8.936 Base-Backbone interact. energy: -0.292 local terms energy: -10.361720 where: bonds (distance) C4'-P energy: -2.864 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: 4.469 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 2.350000 Total energy: -25.358244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.358244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.885489 (E_RNA) where: Base-Base interactions energy: -11.146 where: short stacking energy: -7.684 Base-Backbone interact. energy: -0.213 local terms energy: -16.525796 where: bonds (distance) C4'-P energy: -1.755 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: 1.210 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -121.052616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.052616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.052616 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.039 local terms energy: -37.534926 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.061111 Total energy: -115.121647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.121647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.131826 (E_RNA) where: Base-Base interactions energy: -76.734 where: short stacking energy: -31.938 Base-Backbone interact. energy: -1.322 local terms energy: -37.076521 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.222222 Total energy: -112.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.607480 (E_RNA) where: Base-Base interactions energy: -79.528 where: short stacking energy: -31.162 Base-Backbone interact. energy: -1.030 local terms energy: -32.049607 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -3.949 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.383333 Total energy: -108.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.926266 (E_RNA) where: Base-Base interactions energy: -78.560 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.031 local terms energy: -30.335613 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.544444 Total energy: -100.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.763116 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -24.311 Base-Backbone interact. energy: -0.283 local terms energy: -32.992493 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.705556 Total energy: -45.236881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.236881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.679990 (E_RNA) where: Base-Base interactions energy: -24.163 where: short stacking energy: -16.223 Base-Backbone interact. energy: -0.103 local terms energy: -26.413971 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -6.113 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.866667 Total energy: -82.184446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.184446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.184446 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -20.036 Base-Backbone interact. energy: -0.029 local terms energy: -24.177033 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -1.046 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 2.027778 Total energy: -33.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.889055 (E_RNA) where: Base-Base interactions energy: -21.262 where: short stacking energy: -16.280 Base-Backbone interact. energy: -0.107 local terms energy: -13.520588 where: bonds (distance) C4'-P energy: -0.959 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -2.959 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 1.708 (S_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: 2.188889 Total energy: -32.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.297370 (E_RNA) where: Base-Base interactions energy: -17.926 where: short stacking energy: -16.981 Base-Backbone interact. energy: 0.422 local terms energy: -19.793144 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -1.762 flat angles C4'-P-C4' energy: -5.970 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 2.350000 Total energy: -20.961111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.961111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.619904 (E_RNA) where: Base-Base interactions energy: -14.622 where: short stacking energy: -5.420 Base-Backbone interact. energy: -0.206 local terms energy: -12.791318 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -0.137 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -121.103160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138480 (E_RNA) where: Base-Base interactions energy: -83.874 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.025 local terms energy: -37.238859 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -6.603 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -9.443 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: 7 ===================================== Write number: 96 Temperature: 1.061111 Total energy: -118.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.267613 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.273 local terms energy: -37.550475 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.222222 Total energy: -109.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.162836 (E_RNA) where: Base-Base interactions energy: -72.896 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.199 local terms energy: -36.068071 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -9.138 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: 6 ===================================== Write number: 96 Temperature: 1.383333 Total energy: -98.832234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.832234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.832234 (E_RNA) where: Base-Base interactions energy: -74.296 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.003 local terms energy: -24.533681 where: bonds (distance) C4'-P energy: -3.141 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -0.733 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.544444 Total energy: -96.754055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806438 (E_RNA) where: Base-Base interactions energy: -70.674 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.835 local terms energy: -25.297405 where: bonds (distance) C4'-P energy: -5.028 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.705556 Total energy: -31.554719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.554719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.346536 (E_RNA) where: Base-Base interactions energy: -19.402 where: short stacking energy: -12.931 Base-Backbone interact. energy: -0.233 local terms energy: -15.711142 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -5.457 flat angles P-C4'-P energy: -1.343 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.866667 Total energy: -40.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.929058 (E_RNA) where: Base-Base interactions energy: -23.540 where: short stacking energy: -16.565 Base-Backbone interact. energy: -0.004 local terms energy: -19.385147 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 2.027778 Total energy: -28.181367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.181367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.315189 (E_RNA) where: Base-Base interactions energy: -18.268 where: short stacking energy: -10.869 Base-Backbone interact. energy: -0.189 local terms energy: -12.858479 where: bonds (distance) C4'-P energy: -2.645 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -0.529 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 2.188889 Total energy: -30.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.578624 (E_RNA) where: Base-Base interactions energy: -27.588 where: short stacking energy: -7.388 Base-Backbone interact. energy: -0.066 local terms energy: -2.924898 where: bonds (distance) C4'-P energy: 3.568 bonds (distance) P-C4' energy: -0.628 flat angles C4'-P-C4' energy: -3.530 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 2.350000 Total energy: -19.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.023635 (E_RNA) where: Base-Base interactions energy: -12.838 where: short stacking energy: -5.858 Base-Backbone interact. energy: -0.001 local terms energy: -11.185165 where: bonds (distance) C4'-P energy: -1.879 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -2.457 flat angles P-C4'-P energy: -0.580 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -120.317972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.389784 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.003 local terms energy: -35.938132 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 1.061111 Total energy: -116.799525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.799525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.799525 (E_RNA) where: Base-Base interactions energy: -83.656 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.002 local terms energy: -33.142154 where: bonds (distance) C4'-P energy: -5.381 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -2.181 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.222222 Total energy: -115.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.714570 (E_RNA) where: Base-Base interactions energy: -79.358 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.589 local terms energy: -35.768042 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -5.760 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.383333 Total energy: -107.073440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073440 (E_RNA) where: Base-Base interactions energy: -71.115 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.349 local terms energy: -35.609431 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.544444 Total energy: -90.644606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.644606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.723455 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -23.769 Base-Backbone interact. energy: -0.081 local terms energy: -25.981445 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -4.486 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.705556 Total energy: -36.851849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.851849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.355302 (E_RNA) where: Base-Base interactions energy: -18.843 where: short stacking energy: -6.888 Base-Backbone interact. energy: -0.030 local terms energy: -22.482595 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -4.075 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 4.503 (S_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: 97 Temperature: 1.866667 Total energy: -63.004036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.004036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.198906 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -20.672 Base-Backbone interact. energy: -0.038 local terms energy: -9.880633 where: bonds (distance) C4'-P energy: 2.152 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -3.280 flat angles P-C4'-P energy: -0.448 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 2.027778 Total energy: -41.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.701246 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -11.493 Base-Backbone interact. energy: -0.014 local terms energy: -11.333959 where: bonds (distance) C4'-P energy: -6.117 bonds (distance) P-C4' energy: -3.603 flat angles C4'-P-C4' energy: 0.737 flat angles P-C4'-P energy: -0.846 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 2.188889 Total energy: -25.146559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.146559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.500744 (E_RNA) where: Base-Base interactions energy: -7.866 where: short stacking energy: -6.583 Base-Backbone interact. energy: -0.022 local terms energy: -21.612394 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 2.350000 Total energy: -23.167324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.167324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.114795 (E_RNA) where: Base-Base interactions energy: -12.638 where: short stacking energy: -7.698 Base-Backbone interact. energy: -0.421 local terms energy: -17.056716 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -6.457 flat angles C4'-P-C4' energy: -3.283 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -116.981884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.991796 (E_RNA) where: Base-Base interactions energy: -78.927 where: short stacking energy: -32.052 Base-Backbone interact. energy: -0.441 local terms energy: -37.623906 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 1.061111 Total energy: -119.752471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.752471 (E_RNA) where: Base-Base interactions energy: -82.577 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.001 local terms energy: -37.174547 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.222222 Total energy: -104.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.699243 (E_RNA) where: Base-Base interactions energy: -75.743 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.280 local terms energy: -28.676515 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -4.052 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.383333 Total energy: -103.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.218259 (E_RNA) where: Base-Base interactions energy: -74.667 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.693 local terms energy: -27.858238 where: bonds (distance) C4'-P energy: -4.285 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: 0.043 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.544444 Total energy: -96.162863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.162863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.162863 (E_RNA) where: Base-Base interactions energy: -67.819 where: short stacking energy: -24.001 Base-Backbone interact. energy: -0.002 local terms energy: -28.342522 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.705556 Total energy: -85.046626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.046626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.070565 (E_RNA) where: Base-Base interactions energy: -61.286 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.249 local terms energy: -23.535118 where: bonds (distance) C4'-P energy: -6.060 bonds (distance) P-C4' energy: -5.240 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -0.719 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.866667 Total energy: -56.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.232199 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -9.493 Base-Backbone interact. energy: -0.006 local terms energy: -25.323721 where: bonds (distance) C4'-P energy: -4.623 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.586 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 2.027778 Total energy: -28.466985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.466985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.970328 (E_RNA) where: Base-Base interactions energy: -11.794 where: short stacking energy: -12.524 Base-Backbone interact. energy: -0.239 local terms energy: -21.937301 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -5.372 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 2.188889 Total energy: -40.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.823553 (E_RNA) where: Base-Base interactions energy: -25.286 where: short stacking energy: -8.635 Base-Backbone interact. energy: -0.081 local terms energy: -16.456133 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -2.474 flat angles P-C4'-P energy: -0.305 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 2.350000 Total energy: -19.351147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.351147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.310966 (E_RNA) where: Base-Base interactions energy: -13.452 where: short stacking energy: -5.771 Base-Backbone interact. energy: 0.562 local terms energy: -11.421533 where: bonds (distance) C4'-P energy: -4.054 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -2.550 flat angles P-C4'-P energy: 3.691 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -122.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.051264 (E_RNA) where: Base-Base interactions energy: -84.166 where: short stacking energy: -33.140 Base-Backbone interact. energy: -0.585 local terms energy: -37.300506 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.684 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 1.061111 Total energy: -118.928793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.928793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.928793 (E_RNA) where: Base-Base interactions energy: -80.170 where: short stacking energy: -30.915 Base-Backbone interact. energy: -1.083 local terms energy: -37.675800 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.222222 Total energy: -112.069407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.069407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091282 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.013 local terms energy: -32.372621 where: bonds (distance) C4'-P energy: -5.763 bonds (distance) P-C4' energy: -6.484 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.383333 Total energy: -112.120048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.129957 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.248 local terms energy: -33.300812 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -7.534 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -8.129 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: 5 ===================================== Write number: 99 Temperature: 1.544444 Total energy: -98.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.693383 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.003 local terms energy: -34.830022 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.705556 Total energy: -34.802450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.802450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.102570 (E_RNA) where: Base-Base interactions energy: -17.000 where: short stacking energy: -4.852 Base-Backbone interact. energy: -0.132 local terms energy: -20.970732 where: bonds (distance) C4'-P energy: -4.570 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -3.941 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.866667 Total energy: -32.774546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.774546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.002534 (E_RNA) where: Base-Base interactions energy: -17.604 where: short stacking energy: -17.604 Base-Backbone interact. energy: -0.072 local terms energy: -22.326836 where: bonds (distance) C4'-P energy: -3.042 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 2.027778 Total energy: -39.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.262791 (E_RNA) where: Base-Base interactions energy: -31.236 where: short stacking energy: -12.263 Base-Backbone interact. energy: -0.180 local terms energy: -13.847257 where: bonds (distance) C4'-P energy: -1.829 bonds (distance) P-C4' energy: -2.151 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 2.188889 Total energy: -25.072125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.820827 (E_RNA) where: Base-Base interactions energy: -15.790 where: short stacking energy: -6.644 Base-Backbone interact. energy: -0.024 local terms energy: -11.006583 where: bonds (distance) C4'-P energy: -5.643 bonds (distance) P-C4' energy: -1.274 flat angles C4'-P-C4' energy: 0.093 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 2.350000 Total energy: -13.837079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -13.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -21.996081 (E_RNA) where: Base-Base interactions energy: -11.625 where: short stacking energy: -11.625 Base-Backbone interact. energy: -0.177 local terms energy: -10.194680 where: bonds (distance) C4'-P energy: 3.166 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -2.680 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -123.191324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.208684 (E_RNA) where: Base-Base interactions energy: -85.638 where: short stacking energy: -35.057 Base-Backbone interact. energy: -0.000 local terms energy: -37.570358 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 1.061111 Total energy: -117.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.238339 (E_RNA) where: Base-Base interactions energy: -78.475 where: short stacking energy: -36.052 Base-Backbone interact. energy: -0.892 local terms energy: -37.870841 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.222222 Total energy: -110.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659223 (E_RNA) where: Base-Base interactions energy: -76.267 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.001 local terms energy: -34.390752 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -6.871 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: 6 ===================================== Write number: 100 Temperature: 1.383333 Total energy: -104.502829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.502829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591195 (E_RNA) where: Base-Base interactions energy: -75.227 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.001 local terms energy: -29.363039 where: bonds (distance) C4'-P energy: -4.194 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.544444 Total energy: -97.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.170882 (E_RNA) where: Base-Base interactions energy: -69.135 where: short stacking energy: -24.610 Base-Backbone interact. energy: -0.096 local terms energy: -27.940544 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -4.648 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -4.447 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.705556 Total energy: -46.636038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.636038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.940347 (E_RNA) where: Base-Base interactions energy: -36.584 where: short stacking energy: -13.222 Base-Backbone interact. energy: -0.485 local terms energy: -14.870791 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -0.408 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.866667 Total energy: -35.871446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.871446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.972375 (E_RNA) where: Base-Base interactions energy: -23.685 where: short stacking energy: -2.033 Base-Backbone interact. energy: 0.322 local terms energy: -15.609372 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -2.888 flat angles C4'-P-C4' energy: -3.594 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 3.101 (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: 3 ===================================== Write number: 100 Temperature: 2.027778 Total energy: -34.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.325223 (E_RNA) where: Base-Base interactions energy: -25.162 where: short stacking energy: -10.542 Base-Backbone interact. energy: -0.246 local terms energy: -9.916655 where: bonds (distance) C4'-P energy: 1.288 bonds (distance) P-C4' energy: -4.830 flat angles C4'-P-C4' energy: -2.347 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 2.188889 Total energy: -32.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.721571 (E_RNA) where: Base-Base interactions energy: -18.774 where: short stacking energy: -8.238 Base-Backbone interact. energy: -0.004 local terms energy: -15.943584 where: bonds (distance) C4'-P energy: -4.248 bonds (distance) P-C4' energy: -6.538 flat angles C4'-P-C4' energy: -3.527 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 2.350000 Total energy: -16.977497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -16.977497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -21.491842 (E_RNA) where: Base-Base interactions energy: -9.948 where: short stacking energy: -5.772 Base-Backbone interact. energy: 2.362 local terms energy: -13.906381 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -4.643 flat angles C4'-P-C4' energy: -1.520 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -122.240224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.240224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.240224 (E_RNA) where: Base-Base interactions energy: -84.667 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.664 local terms energy: -36.909032 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.665 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.061111 Total energy: -120.498475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.510186 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -31.662 Base-Backbone interact. energy: -1.554 local terms energy: -37.270561 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.222222 Total energy: -108.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675361 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.410 local terms energy: -30.046783 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -4.520 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -7.266 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.383333 Total energy: -103.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719426 (E_RNA) where: Base-Base interactions energy: -67.382 where: short stacking energy: -24.998 Base-Backbone interact. energy: -1.527 local terms energy: -34.810632 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.722 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.544444 Total energy: -98.033398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096805 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -24.925 Base-Backbone interact. energy: -1.283 local terms energy: -30.530015 where: bonds (distance) C4'-P energy: -6.437 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -3.746 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.705556 Total energy: -47.647916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.647916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.298311 (E_RNA) where: Base-Base interactions energy: -28.497 where: short stacking energy: -15.491 Base-Backbone interact. energy: 0.304 local terms energy: -21.104593 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: 0.726 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.866667 Total energy: -52.862852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.985846 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -16.858 Base-Backbone interact. energy: -0.035 local terms energy: -12.443679 where: bonds (distance) C4'-P energy: -1.880 bonds (distance) P-C4' energy: -3.345 flat angles C4'-P-C4' energy: -4.612 flat angles P-C4'-P energy: -0.410 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 2.027778 Total energy: -44.479571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.368735 (E_RNA) where: Base-Base interactions energy: -35.885 where: short stacking energy: -18.391 Base-Backbone interact. energy: -0.001 local terms energy: -11.482559 where: bonds (distance) C4'-P energy: -2.658 bonds (distance) P-C4' energy: -4.637 flat angles C4'-P-C4' energy: -1.562 flat angles P-C4'-P energy: -1.952 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 2.188889 Total energy: -26.322486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.322486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.014225 (E_RNA) where: Base-Base interactions energy: -22.969 where: short stacking energy: -17.653 Base-Backbone interact. energy: -0.104 local terms energy: -6.941777 where: bonds (distance) C4'-P energy: -3.236 bonds (distance) P-C4' energy: -1.710 flat angles C4'-P-C4' energy: -0.452 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 2.350000 Total energy: -23.932806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.932806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.278730 (E_RNA) where: Base-Base interactions energy: -11.230 where: short stacking energy: -7.559 Base-Backbone interact. energy: -0.148 local terms energy: -19.900783 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -1.627 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1348734 moves confirmed later: 1506873 all moves confirmed: 2855607 percent of confirmed moves: 1.784754 current total energy: -111.035104 recalc. total energy: -111.035104 replica 7 ended at temp. level: 2, temp: 1.061111 for this replica: moves confirmed at first: 2391557 moves confirmed later: 2628475 all moves confirmed: 5020032 percent of confirmed moves: 3.137520 current total energy: -104.973262 recalc. total energy: -104.973262 replica 6 ended at temp. level: 3, temp: 1.222222 for this replica: moves confirmed at first: 1976971 moves confirmed later: 2204160 all moves confirmed: 4181131 percent of confirmed moves: 2.613207 current total energy: -95.536078 recalc. total energy: -95.536078 replica 8 ended at temp. level: 4, temp: 1.383333 for this replica: moves confirmed at first: 2451070 moves confirmed later: 2697199 all moves confirmed: 5148269 percent of confirmed moves: 3.217668 current total energy: -100.511306 recalc. total energy: -100.511306 replica 5 ended at temp. level: 5, temp: 1.544444 for this replica: moves confirmed at first: 1303410 moves confirmed later: 1503210 all moves confirmed: 2806620 percent of confirmed moves: 1.754137 current total energy: -69.541077 recalc. total energy: -69.541077 replica 10 ended at temp. level: 6, temp: 1.705556 for this replica: moves confirmed at first: 1621225 moves confirmed later: 1826621 all moves confirmed: 3447846 percent of confirmed moves: 2.154904 current total energy: 0.914028 recalc. total energy: 0.914028 replica 4 ended at temp. level: 7, temp: 1.866667 for this replica: moves confirmed at first: 2474184 moves confirmed later: 2726909 all moves confirmed: 5201093 percent of confirmed moves: 3.250683 current total energy: 5.109661 recalc. total energy: 5.109661 replica 2 ended at temp. level: 8, temp: 2.027778 for this replica: moves confirmed at first: 1983271 moves confirmed later: 2203490 all moves confirmed: 4186761 percent of confirmed moves: 2.616726 current total energy: 5.968471 recalc. total energy: 5.968471 replica 3 ended at temp. level: 9, temp: 2.188889 for this replica: moves confirmed at first: 1343041 moves confirmed later: 1476689 all moves confirmed: 2819730 percent of confirmed moves: 1.762331 current total energy: -4.436010 recalc. total energy: -4.436010 replica 9 ended at temp. level: 10, temp: 2.350000 for this replica: moves confirmed at first: 2513769 moves confirmed later: 2767850 all moves confirmed: 5281619 percent of confirmed moves: 3.301012 current total energy: 12.702312 recalc. total energy: 12.702312 out arg RESULTS//1/Tetraloop_10_steps-12451b12_01 Time of doing 1600000 iterations: 95.769 seconds